2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate

C191H216F20O68S8-8 — CID 157387482

IUPAC2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate
SMILESCCC(COC(=O)c1c(C)ccc(C)c1C)(COC(=O)c1c(C)ccc(C)c1C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1c(C)ccc(C)c1O)(COC(=O)c1c(C)ccc(C)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.Cc1cc(C)c(C)c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OC2C3CC4CC2CC(C3)C4OC(=O)C(F)(F)S(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)OC2CC3CC2CC3OC(=O)C(F)(F)S(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)OC2CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])CC2)c1.Cc1ccc(C)c(C(=O)OCC(C)(COC(=O)c2c(C)ccc(C)c2C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C.Cc1ccc(C)c(C(=O)OCC(C)(COC(=O)c2c(C)ccc(C)c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O
InChIInChI=1S/C29H35F3O9S.C28H33F3O9S.C27H31F3O11S.C26H29F3O11S.2C22H26F2O7S.C19H22F2O7S.C18H22F2O7S/c1-8-28(27(35)41-22(29(30,31)32)13-42(36,37)38,14-39-25(33)23-18(4)11-9-16(2)20(23)6)15-40-26(34)24-19(5)12-10-17(3)21(24)7;1-15-8-10-17(3)22(19(15)5)24(32)38-13-27(7,26(34)40-21(28(29,30)31)12-41(35,36)37)14-39-25(33)23-18(4)11-9-16(2)20(23)6;1-6-26(25(35)41-18(27(28,29)30)11-42(36,37)38,12-39-23(33)19-14(2)7-9-16(4)21(19)31)13-40-24(34)20-15(3)8-10-17(5)22(20)32;1-13-6-8-15(3)20(30)18(13)22(32)38-11-25(5,24(34)40-17(26(27,28)29)10-41(35,36)37)12-39-23(33)19-14(2)7-9-16(4)21(19)31;1-12-4-13(2)14(3)17(5-12)18(25)30-20-7-15-6-16(8-20)10-21(9-15,11-20)31-19(26)22(23,24)32(27,28)29;1-10-4-11(2)12(3)17(5-10)20(25)30-18-13-6-15-8-14(18)9-16(7-13)19(15)31-21(26)22(23,24)32(27,28)29;1-9-4-10(2)11(3)14(5-9)17(22)27-15-7-13-6-12(15)8-16(13)28-18(23)19(20,21)29(24,25)26;1-10-8-11(2)12(3)15(9-10)16(21)26-13-4-6-14(7-5-13)27-17(22)18(19,20)28(23,24)25/h9-12,22H,8,13-15H2,1-7H3,(H,36,37,38);8-11,21H,12-14H2,1-7H3,(H,35,36,37);7-10,18,31-32H,6,11-13H2,1-5H3,(H,36,37,38);6-9,17,30-31H,10-12H2,1-5H3,(H,35,36,37);4-5,15-16H,6-11H2,1-3H3,(H,27,28,29);4-5,13-16,18-19H,6-9H2,1-3H3,(H,27,28,29);4-5,12-13,15-16H,6-8H2,1-3H3,(H,24,25,26);8-9,13-14H,4-7H2,1-3H3,(H,23,24,25)/p-8
InChIKeyBLPIUPCECZUFPM-UHFFFAOYSA-F
MW4236.26 g/mol
LogP28.85
Rot. Bonds62

About 2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate

2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate (PubChem CID 157387482) has the molecular formula C191H216F20O68S8-8 and a molecular weight of 4236.26 g/mol. Its IUPAC name is 2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate
PubChem CID157387482
Molecular FormulaC191H216F20O68S8-8
Molecular Weight4236.26 g/mol
Exact Mass4233.09
IUPAC Name2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate
SMILESCCC(COC(=O)c1c(C)ccc(C)c1C)(COC(=O)c1c(C)ccc(C)c1C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1c(C)ccc(C)c1O)(COC(=O)c1c(C)ccc(C)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.Cc1cc(C)c(C)c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OC2C3CC4CC2CC(C3)C4OC(=O)C(F)(F)S(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)OC2CC3CC2CC3OC(=O)C(F)(F)S(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)OC2CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])CC2)c1.Cc1ccc(C)c(C(=O)OCC(C)(COC(=O)c2c(C)ccc(C)c2C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C.Cc1ccc(C)c(C(=O)OCC(C)(COC(=O)c2c(C)ccc(C)c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O
InChIInChI=1S/C29H35F3O9S.C28H33F3O9S.C27H31F3O11S.C26H29F3O11S.2C22H26F2O7S.C19H22F2O7S.C18H22F2O7S/c1-8-28(27(35)41-22(29(30,31)32)13-42(36,37)38,14-39-25(33)23-18(4)11-9-16(2)20(23)6)15-40-26(34)24-19(5)12-10-17(3)21(24)7;1-15-8-10-17(3)22(19(15)5)24(32)38-13-27(7,26(34)40-21(28(29,30)31)12-41(35,36)37)14-39-25(33)23-18(4)11-9-16(2)20(23)6;1-6-26(25(35)41-18(27(28,29)30)11-42(36,37)38,12-39-23(33)19-14(2)7-9-16(4)21(19)31)13-40-24(34)20-15(3)8-10-17(5)22(20)32;1-13-6-8-15(3)20(30)18(13)22(32)38-11-25(5,24(34)40-17(26(27,28)29)10-41(35,36)37)12-39-23(33)19-14(2)7-9-16(4)21(19)31;1-12-4-13(2)14(3)17(5-12)18(25)30-20-7-15-6-16(8-20)10-21(9-15,11-20)31-19(26)22(23,24)32(27,28)29;1-10-4-11(2)12(3)17(5-10)20(25)30-18-13-6-15-8-14(18)9-16(7-13)19(15)31-21(26)22(23,24)32(27,28)29;1-9-4-10(2)11(3)14(5-9)17(22)27-15-7-13-6-12(15)8-16(13)28-18(23)19(20,21)29(24,25)26;1-10-8-11(2)12(3)15(9-10)16(21)26-13-4-6-14(7-5-13)27-17(22)18(19,20)28(23,24)25/h9-12,22H,8,13-15H2,1-7H3,(H,36,37,38);8-11,21H,12-14H2,1-7H3,(H,35,36,37);7-10,18,31-32H,6,11-13H2,1-5H3,(H,36,37,38);6-9,17,30-31H,10-12H2,1-5H3,(H,35,36,37);4-5,15-16H,6-11H2,1-3H3,(H,27,28,29);4-5,13-16,18-19H,6-9H2,1-3H3,(H,27,28,29);4-5,12-13,15-16H,6-8H2,1-3H3,(H,24,25,26);8-9,13-14H,4-7H2,1-3H3,(H,23,24,25)/p-8
InChIKeyBLPIUPCECZUFPM-UHFFFAOYSA-F
XLogP28.85
TPSA1064.52 Ų
H-Bond Donors4
H-Bond Acceptors68
Rotatable Bonds62
Heavy Atoms287
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004236.26
LogP ≤ 528.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1068

Analyze 2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate with MolForge

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Related Compounds

2-[3-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate
CID 157080514
3,3,3-Trifluoro-2-(2-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-trimethylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate
CID 157127580
CID 157289283
CID 157289283
CID 157295995
CID 157295995
CID 157424208
CID 157424208
CID 157430752
CID 157430752
2-benzoyloxy-1,1-difluoropropane-1-sulfonate;2-(2-carboxybenzoyl)oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(2-hydroxybenzoyl)oxypropane-1-sulfonate;1,1-difluoro-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoropropane-1-sulfonate
CID 157447055
1,1-Difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-methylbenzoate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[3-(3-methylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate
CID 157530989
CID 157892249
CID 157892249
CID 157938593
CID 157938593
2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxypropanoyloxy]ethanesulfonate;2-[(E)-3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-enoyl]oxyethanesulfonate;2-[3-(2-carboxy-3,4,5,6-tetramethylbenzoyl)oxyprop-2-ynoyloxy]ethanesulfonate;2-(2-cyclohexyloxycarbonyl-3,4,5,6-tetramethylbenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-trimethylphenyl)methyl]butanoyloxy]ethanesulfonate
CID 158267588
CID 158294727
CID 158294727

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate?
The IUPAC name of 2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate (CID 157387482) is 2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate?
The canonical SMILES for 2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate is CCC(COC(=O)c1c(C)ccc(C)c1C)(COC(=O)c1c(C)ccc(C)c1C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1c(C)ccc(C)c1O)(COC(=O)c1c(C)ccc(C)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.Cc1cc(C)c(C)c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OC2C3CC4CC2CC(C3)C4OC(=O)C(F)(F)S(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)OC2CC3CC2CC3OC(=O)C(F)(F)S(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)OC2CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])CC2)c1.Cc1ccc(C)c(C(=O)OCC(C)(COC(=O)c2c(C)ccc(C)c2C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C.Cc1ccc(C)c(C(=O)OCC(C)(COC(=O)c2c(C)ccc(C)c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.
What is the InChIKey of 2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate?
The InChIKey is BLPIUPCECZUFPM-UHFFFAOYSA-F. The full InChI is InChI=1S/C29H35F3O9S.C28H33F3O9S.C27H31F3O11S.C26H29F3O11S.2C22H26F2O7S.C19H22F2O7S.C18H22F2O7S/c1-8-28(27(35)41-22(29(30,31)32)13-42(36,37)38,14-39-25(33)23-18(4)11-9-16(2)20(23)6)15-40-26(34)24-19(5)12-10-17(3)21(24)7;1-15-8-10-17(3)22(19(15)5)24(32)38-13-27(7,26(34)40-21(28(29,30)31)12-41(35,36)37)14-39-25(33)23-18(4)11-9-16(2)20(23)6;1-6-26(25(35)41-18(27(28,29)30)11-42(36,37)38,12-39-23(33)19-14(2)7-9-16(4)21(19)31)13-40-24(34)20-15(3)8-10-17(5)22(20)32;1-13-6-8-15(3)20(30)18(13)22(32)38-11-25(5,24(34)40-17(26(27,28)29)10-41(35,36)37)12-39-23(33)19-14(2)7-9-16(4)21(19)31;1-12-4-13(2)14(3)17(5-12)18(25)30-20-7-15-6-16(8-20)10-21(9-15,11-20)31-19(26)22(23,24)32(27,28)29;1-10-4-11(2)12(3)17(5-10)20(25)30-18-13-6-15-8-14(18)9-16(7-13)19(15)31-21(26)22(23,24)32(27,28)29;1-9-4-10(2)11(3)14(5-9)17(22)27-15-7-13-6-12(15)8-16(13)28-18(23)19(20,21)29(24,25)26;1-10-8-11(2)12(3)15(9-10)16(21)26-13-4-6-14(7-5-13)27-17(22)18(19,20)28(23,24)25/h9-12,22H,8,13-15H2,1-7H3,(H,36,37,38);8-11,21H,12-14H2,1-7H3,(H,35,36,37);7-10,18,31-32H,6,11-13H2,1-5H3,(H,36,37,38);6-9,17,30-31H,10-12H2,1-5H3,(H,35,36,37);4-5,15-16H,6-11H2,1-3H3,(H,27,28,29);4-5,13-16,18-19H,6-9H2,1-3H3,(H,27,28,29);4-5,12-13,15-16H,6-8H2,1-3H3,(H,24,25,26);8-9,13-14H,4-7H2,1-3H3,(H,23,24,25)/p-8.
What are the key properties of 2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate?
2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate has a molecular weight of 4236.26 g/mol, XLogP of 28.85, 62 rotatable bonds, 4 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-trimethylbenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-trimethylbenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-trimethylbenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-trimethylbenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexyl]oxyethanesulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-dimethylbenzoyl)oxy-2-[(2-hydroxy-3,6-dimethylbenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-trimethylbenzoyl)oxy-2-[(2,3,6-trimethylbenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 157387482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).