2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate

C178H216F26O64S12-12 — CID 160973646

IUPAC2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate
SMILESCOCOc1c(C)cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1C.Cc1c(C)c(C)c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1C.Cc1c(C)c(C)c(OCCS(=O)(=O)[O-])c(C)c1C.Cc1c(C)c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c(C)c1F.Cc1c(C)c(OCCS(=O)(=O)[O-])c(C)c(C)c1F.Cc1c(O)cccc1OC(=O)CS(=O)(=O)[O-].Cc1cc(C)c(OC(=O)C2C3C=CC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)C2C3CCC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1C.Cc1cc(C)c(OCCS(=O)(=O)[O-])cc1C.Cc1cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C22H27F3O7S.C22H25F3O7S.C21H25F3O7S.C16H21F3O7S.C14H19F3O4S.C13H16F4O4S.C13H17F3O6S.C13H20O4S.C12H15F3O4S.C12H17FO4S.C11H16O4S.C9H10O6S/c2*1-11-8-12(2)19(13(3)9-11)32-21(27)18-15-6-4-14(5-7-15)17(18)20(26)31-16(22(23,24)25)10-33(28,29)30;1-10-6-11(2)18(12(3)7-10)31-20(26)17-14-5-4-13(8-14)16(17)19(25)30-15(21(22,23)24)9-32(27,28)29;1-9-6-11(24-12(16(17,18)19)8-27(21,22)23)7-10(2)13(9)25-14(20)26-15(3,4)5;1-7-8(2)10(4)13(11(5)9(7)3)21-12(14(15,16)17)6-22(18,19)20;1-6-8(3)12(9(4)7(2)11(6)14)21-10(13(15,16)17)5-22(18,19)20;1-8-4-10(5-9(2)12(8)21-7-20-3)22-11(13(14,15)16)6-23(17,18)19;1-8-9(2)11(4)13(12(5)10(8)3)17-6-7-18(14,15)16;1-7-4-9(3)10(5-8(7)2)19-11(12(13,14)15)6-20(16,17)18;1-7-9(3)12(10(4)8(2)11(7)13)17-5-6-18(14,15)16;1-8-6-10(3)11(7-9(8)2)15-4-5-16(12,13)14;1-6-7(10)3-2-4-8(6)15-9(11)5-16(12,13)14/h8-9,14-18H,4-7,10H2,1-3H3,(H,28,29,30);4,6,8-9,14-18H,5,7,10H2,1-3H3,(H,28,29,30);6-7,13-17H,4-5,8-9H2,1-3H3,(H,27,28,29);6-7,12H,8H2,1-5H3,(H,21,22,23);12H,6H2,1-5H3,(H,18,19,20);10H,5H2,1-4H3,(H,18,19,20);4-5,11H,6-7H2,1-3H3,(H,17,18,19);6-7H2,1-5H3,(H,14,15,16);4-5,11H,6H2,1-3H3,(H,16,17,18);5-6H2,1-4H3,(H,14,15,16);6-7H,4-5H2,1-3H3,(H,12,13,14);2-4,10H,5H2,1H3,(H,12,13,14)/p-12
InChIKeySYORQZRXHRZFHM-UHFFFAOYSA-B
MW4258.37 g/mol
LogP30.05
Rot. Bonds57

About 2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate

2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate (PubChem CID 160973646) has the molecular formula C178H216F26O64S12-12 and a molecular weight of 4258.37 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate
PubChem CID160973646
Molecular FormulaC178H216F26O64S12-12
Molecular Weight4258.37 g/mol
Exact Mass4254.99
IUPAC Name2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate
SMILESCOCOc1c(C)cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1C.Cc1c(C)c(C)c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1C.Cc1c(C)c(C)c(OCCS(=O)(=O)[O-])c(C)c1C.Cc1c(C)c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c(C)c1F.Cc1c(C)c(OCCS(=O)(=O)[O-])c(C)c(C)c1F.Cc1c(O)cccc1OC(=O)CS(=O)(=O)[O-].Cc1cc(C)c(OC(=O)C2C3C=CC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)C2C3CCC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1C.Cc1cc(C)c(OCCS(=O)(=O)[O-])cc1C.Cc1cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C22H27F3O7S.C22H25F3O7S.C21H25F3O7S.C16H21F3O7S.C14H19F3O4S.C13H16F4O4S.C13H17F3O6S.C13H20O4S.C12H15F3O4S.C12H17FO4S.C11H16O4S.C9H10O6S/c2*1-11-8-12(2)19(13(3)9-11)32-21(27)18-15-6-4-14(5-7-15)17(18)20(26)31-16(22(23,24)25)10-33(28,29)30;1-10-6-11(2)18(12(3)7-10)31-20(26)17-14-5-4-13(8-14)16(17)19(25)30-15(21(22,23)24)9-32(27,28)29;1-9-6-11(24-12(16(17,18)19)8-27(21,22)23)7-10(2)13(9)25-14(20)26-15(3,4)5;1-7-8(2)10(4)13(11(5)9(7)3)21-12(14(15,16)17)6-22(18,19)20;1-6-8(3)12(9(4)7(2)11(6)14)21-10(13(15,16)17)5-22(18,19)20;1-8-4-10(5-9(2)12(8)21-7-20-3)22-11(13(14,15)16)6-23(17,18)19;1-8-9(2)11(4)13(12(5)10(8)3)17-6-7-18(14,15)16;1-7-4-9(3)10(5-8(7)2)19-11(12(13,14)15)6-20(16,17)18;1-7-9(3)12(10(4)8(2)11(7)13)17-5-6-18(14,15)16;1-8-6-10(3)11(7-9(8)2)15-4-5-16(12,13)14;1-6-7(10)3-2-4-8(6)15-9(11)5-16(12,13)14/h8-9,14-18H,4-7,10H2,1-3H3,(H,28,29,30);4,6,8-9,14-18H,5,7,10H2,1-3H3,(H,28,29,30);6-7,13-17H,4-5,8-9H2,1-3H3,(H,27,28,29);6-7,12H,8H2,1-5H3,(H,21,22,23);12H,6H2,1-5H3,(H,18,19,20);10H,5H2,1-4H3,(H,18,19,20);4-5,11H,6-7H2,1-3H3,(H,17,18,19);6-7H2,1-5H3,(H,14,15,16);4-5,11H,6H2,1-3H3,(H,16,17,18);5-6H2,1-4H3,(H,14,15,16);6-7H,4-5H2,1-3H3,(H,12,13,14);2-4,10H,5H2,1H3,(H,12,13,14)/p-12
InChIKeySYORQZRXHRZFHM-UHFFFAOYSA-B
XLogP30.05
TPSA1018.56 Ų
H-Bond Donors1
H-Bond Acceptors64
Rotatable Bonds57
Heavy Atoms280
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004258.37
LogP ≤ 530.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1064

Analyze 2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate?
The IUPAC name of 2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate (CID 160973646) is 2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate.
What is the SMILES notation for 2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate?
The canonical SMILES for 2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate is COCOc1c(C)cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1C.Cc1c(C)c(C)c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1C.Cc1c(C)c(C)c(OCCS(=O)(=O)[O-])c(C)c1C.Cc1c(C)c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c(C)c1F.Cc1c(C)c(OCCS(=O)(=O)[O-])c(C)c(C)c1F.Cc1c(O)cccc1OC(=O)CS(=O)(=O)[O-].Cc1cc(C)c(OC(=O)C2C3C=CC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)C2C3CCC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1C.Cc1cc(C)c(OCCS(=O)(=O)[O-])cc1C.Cc1cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C)c1OC(=O)OC(C)(C)C.
What is the InChIKey of 2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate?
The InChIKey is SYORQZRXHRZFHM-UHFFFAOYSA-B. The full InChI is InChI=1S/C22H27F3O7S.C22H25F3O7S.C21H25F3O7S.C16H21F3O7S.C14H19F3O4S.C13H16F4O4S.C13H17F3O6S.C13H20O4S.C12H15F3O4S.C12H17FO4S.C11H16O4S.C9H10O6S/c2*1-11-8-12(2)19(13(3)9-11)32-21(27)18-15-6-4-14(5-7-15)17(18)20(26)31-16(22(23,24)25)10-33(28,29)30;1-10-6-11(2)18(12(3)7-10)31-20(26)17-14-5-4-13(8-14)16(17)19(25)30-15(21(22,23)24)9-32(27,28)29;1-9-6-11(24-12(16(17,18)19)8-27(21,22)23)7-10(2)13(9)25-14(20)26-15(3,4)5;1-7-8(2)10(4)13(11(5)9(7)3)21-12(14(15,16)17)6-22(18,19)20;1-6-8(3)12(9(4)7(2)11(6)14)21-10(13(15,16)17)5-22(18,19)20;1-8-4-10(5-9(2)12(8)21-7-20-3)22-11(13(14,15)16)6-23(17,18)19;1-8-9(2)11(4)13(12(5)10(8)3)17-6-7-18(14,15)16;1-7-4-9(3)10(5-8(7)2)19-11(12(13,14)15)6-20(16,17)18;1-7-9(3)12(10(4)8(2)11(7)13)17-5-6-18(14,15)16;1-8-6-10(3)11(7-9(8)2)15-4-5-16(12,13)14;1-6-7(10)3-2-4-8(6)15-9(11)5-16(12,13)14/h8-9,14-18H,4-7,10H2,1-3H3,(H,28,29,30);4,6,8-9,14-18H,5,7,10H2,1-3H3,(H,28,29,30);6-7,13-17H,4-5,8-9H2,1-3H3,(H,27,28,29);6-7,12H,8H2,1-5H3,(H,21,22,23);12H,6H2,1-5H3,(H,18,19,20);10H,5H2,1-4H3,(H,18,19,20);4-5,11H,6-7H2,1-3H3,(H,17,18,19);6-7H2,1-5H3,(H,14,15,16);4-5,11H,6H2,1-3H3,(H,16,17,18);5-6H2,1-4H3,(H,14,15,16);6-7H,4-5H2,1-3H3,(H,12,13,14);2-4,10H,5H2,1H3,(H,12,13,14)/p-12.
What are the key properties of 2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate?
2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate has a molecular weight of 4258.37 g/mol, XLogP of 30.05, 57 rotatable bonds, 1 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetramethylphenoxy)ethanesulfonate;2-(3-hydroxy-2-methylphenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentamethylphenoxy)ethanesulfonate;3,3,3-trifluoro-2-(4-fluoro-2,3,5,6-tetramethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(methoxymethoxy)-3,5-dimethylphenoxy]propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentamethylphenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-trimethylphenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-trimethylphenoxy)propane-1-sulfonate;2-(2,4,5-trimethylphenoxy)ethanesulfonate is sourced from PubChem (CID 160973646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).