1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate

C163H178F26O60S8-8 — CID 159190486

IUPAC1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate
SMILESCc1cc(C)c(C)c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OC2C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.Cc1cc(C)c(C)c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.Cc1cc(C)c(C)c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c1.Cc1ccc(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)cc1.Cc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1ccccc1C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C24H30F2O7S.C21H25F3O7S.C20H25F3O7S.C20H23F3O7S.C20H19F3O7S.C16H17F5O4.C15H18F2O7S.C14H15F3O7S.C13H14F2O7S/c1-13-5-14(2)15(3)19(6-13)20(27)33-23-10-17-7-18(11-23)9-22(8-17,12-23)21(28)32-16(4)24(25,26)34(29,30)31;1-10-4-11(2)12(3)15(5-10)19(25)30-17-8-13-6-14(17)7-16(13)20(26)31-18(21(22,23)24)9-32(27,28)29;3*1-11-8-12(2)13(3)16(9-11)19(25)29-15-6-4-14(5-7-15)18(24)30-17(20(21,22)23)10-31(26,27)28;1-10-5-7-11(8-6-10)13(23)24-9-3-4-12(22)25-14(15(2,17)18)16(19,20)21;1-8-5-9(2)10(3)12(6-8)14(19)23-7-13(18)24-11(4)15(16,17)25(20,21)22;1-9-3-2-4-10(7-9)13(19)23-6-5-12(18)24-11(14(15,16)17)8-25(20,21)22;1-8-5-3-4-6-10(8)12(17)21-7-11(16)22-9(2)13(14,15)23(18,19)20/h5-6,16-18H,7-12H2,1-4H3,(H,29,30,31);4-5,13-14,16-18H,6-9H2,1-3H3,(H,27,28,29);8-9,14-15,17H,4-7,10H2,1-3H3,(H,26,27,28);4,6,8-9,14-15,17H,5,7,10H2,1-3H3,(H,26,27,28);4-9,17H,10H2,1-3H3,(H,26,27,28);5-8,14H,3-4,9H2,1-2H3;5-6,11H,7H2,1-4H3,(H,20,21,22);2-4,7,11H,5-6,8H2,1H3,(H,20,21,22);3-6,9H,7H2,1-2H3,(H,18,19,20)/p-8
InChIKeyKOAGLMOMUXSYER-UHFFFAOYSA-F
MW3847.64 g/mol
LogP26.00
Rot. Bonds56

About 1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate

1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 159190486) has the molecular formula C163H178F26O60S8-8 and a molecular weight of 3847.64 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate
PubChem CID159190486
Molecular FormulaC163H178F26O60S8-8
Molecular Weight3847.64 g/mol
Exact Mass3844.83
IUPAC Name1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate
SMILESCc1cc(C)c(C)c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OC2C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.Cc1cc(C)c(C)c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.Cc1cc(C)c(C)c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c1.Cc1ccc(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)cc1.Cc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1ccccc1C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C24H30F2O7S.C21H25F3O7S.C20H25F3O7S.C20H23F3O7S.C20H19F3O7S.C16H17F5O4.C15H18F2O7S.C14H15F3O7S.C13H14F2O7S/c1-13-5-14(2)15(3)19(6-13)20(27)33-23-10-17-7-18(11-23)9-22(8-17,12-23)21(28)32-16(4)24(25,26)34(29,30)31;1-10-4-11(2)12(3)15(5-10)19(25)30-17-8-13-6-14(17)7-16(13)20(26)31-18(21(22,23)24)9-32(27,28)29;3*1-11-8-12(2)13(3)16(9-11)19(25)29-15-6-4-14(5-7-15)18(24)30-17(20(21,22)23)10-31(26,27)28;1-10-5-7-11(8-6-10)13(23)24-9-3-4-12(22)25-14(15(2,17)18)16(19,20)21;1-8-5-9(2)10(3)12(6-8)14(19)23-7-13(18)24-11(4)15(16,17)25(20,21)22;1-9-3-2-4-10(7-9)13(19)23-6-5-12(18)24-11(14(15,16)17)8-25(20,21)22;1-8-5-3-4-6-10(8)12(17)21-7-11(16)22-9(2)13(14,15)23(18,19)20/h5-6,16-18H,7-12H2,1-4H3,(H,29,30,31);4-5,13-14,16-18H,6-9H2,1-3H3,(H,27,28,29);8-9,14-15,17H,4-7,10H2,1-3H3,(H,26,27,28);4,6,8-9,14-15,17H,5,7,10H2,1-3H3,(H,26,27,28);4-9,17H,10H2,1-3H3,(H,26,27,28);5-8,14H,3-4,9H2,1-2H3;5-6,11H,7H2,1-4H3,(H,20,21,22);2-4,7,11H,5-6,8H2,1H3,(H,20,21,22);3-6,9H,7H2,1-2H3,(H,18,19,20)/p-8
InChIKeyKOAGLMOMUXSYER-UHFFFAOYSA-F
XLogP26.00
TPSA931.00 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds56
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003847.64
LogP ≤ 526.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

Analyze 1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate 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 1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate (CID 159190486) is 1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate is Cc1cc(C)c(C)c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.Cc1cc(C)c(C)c(C(=O)OC2C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.Cc1cc(C)c(C)c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.Cc1cc(C)c(C)c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c1.Cc1ccc(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)cc1.Cc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1ccccc1C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate?
The InChIKey is KOAGLMOMUXSYER-UHFFFAOYSA-F. The full InChI is InChI=1S/C24H30F2O7S.C21H25F3O7S.C20H25F3O7S.C20H23F3O7S.C20H19F3O7S.C16H17F5O4.C15H18F2O7S.C14H15F3O7S.C13H14F2O7S/c1-13-5-14(2)15(3)19(6-13)20(27)33-23-10-17-7-18(11-23)9-22(8-17,12-23)21(28)32-16(4)24(25,26)34(29,30)31;1-10-4-11(2)12(3)15(5-10)19(25)30-17-8-13-6-14(17)7-16(13)20(26)31-18(21(22,23)24)9-32(27,28)29;3*1-11-8-12(2)13(3)16(9-11)19(25)29-15-6-4-14(5-7-15)18(24)30-17(20(21,22)23)10-31(26,27)28;1-10-5-7-11(8-6-10)13(23)24-9-3-4-12(22)25-14(15(2,17)18)16(19,20)21;1-8-5-9(2)10(3)12(6-8)14(19)23-7-13(18)24-11(4)15(16,17)25(20,21)22;1-9-3-2-4-10(7-9)13(19)23-6-5-12(18)24-11(14(15,16)17)8-25(20,21)22;1-8-5-3-4-6-10(8)12(17)21-7-11(16)22-9(2)13(14,15)23(18,19)20/h5-6,16-18H,7-12H2,1-4H3,(H,29,30,31);4-5,13-14,16-18H,6-9H2,1-3H3,(H,27,28,29);8-9,14-15,17H,4-7,10H2,1-3H3,(H,26,27,28);4,6,8-9,14-15,17H,5,7,10H2,1-3H3,(H,26,27,28);4-9,17H,10H2,1-3H3,(H,26,27,28);5-8,14H,3-4,9H2,1-2H3;5-6,11H,7H2,1-4H3,(H,20,21,22);2-4,7,11H,5-6,8H2,1H3,(H,20,21,22);3-6,9H,7H2,1-2H3,(H,18,19,20)/p-8.
What are the key properties of 1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate?
1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 3847.64 g/mol, XLogP of 26.00, 56 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-methylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-trimethylbenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-methylbenzoate;3,3,3-trifluoro-2-[3-(3-methylbenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-trimethylbenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159190486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).