6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid

C111H121F17O19S8 — CID 158723771

About 6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid

6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid (PubChem CID 158723771) has the molecular formula C111H121F17O19S8 and a molecular weight of 2338.67 g/mol. Its IUPAC name is 6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid
• PubChem CID: 158723771
• Molecular Formula: C111H121F17O19S8
• Molecular Weight: 2338.67 g/mol
• Exact Mass: 2336.60
• IUPAC Name: 6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid
• SMILES: CC(C)c1cc(C(C)C)c(C(=O)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(Sc2cc(F)c(F)c(S(=O)(=O)O)c2)c(C(C)C)c1.CC(C)c1cc(Sc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(C)C)cc1OC=O.O=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.O=S(=O)(O)c1c(Sc2ccccc2C2CCCCC2)cc(F)c(F)c1F
• InChI: InChI=1S/C31H36F4O4S.C22H24F4O4S.C21H26F2O3S2.C19H18F4O5S2.C18H17F3O3S2/c32-26-25(27(33)29(35)31(28(26)34)40(37,38)39)30(36)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)21(27)16-17(23)19(25)22(31(28,29)30)20(26)18(16)24;1-11(2)14-7-16(12(3)4)21(17(8-14)13(5)6)27-15-9-18(22)20(23)19(10-15)28(24,25)26;1-8(2)10-6-13(11(9(3)4)5-12(10)28-7-24)29-18-14(20)16(22)19(30(25,26)27)17(23)15(18)21;19-13-10-15(18(26(22,23)24)17(21)16(13)20)25-14-9-5-4-8-12(14)11-6-2-1-3-7-11/h16-20H,1-15H2,(H,37,38,39);7-11H,1-6H3,(H,28,29,30);7-13H,1-6H3,(H,24,25,26);5-9H,1-4H3,(H,25,26,27);4-5,8-11H,1-3,6-7H2,(H,22,23,24)
• InChIKey: IKFWNACFASYLFX-UHFFFAOYSA-N
• XLogP: 32.66
• TPSA: 332.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2338.67
LogP ≤ 5	32.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid?

The IUPAC name of 6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid (CID 158723771) is 6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid.

What is the SMILES notation for 6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid?

The canonical SMILES for 6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid is CC(C)c1cc(C(C)C)c(C(=O)c2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(Sc2cc(F)c(F)c(S(=O)(=O)O)c2)c(C(C)C)c1.CC(C)c1cc(Sc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(C)C)cc1OC=O.O=C(c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.O=S(=O)(O)c1c(Sc2ccccc2C2CCCCC2)cc(F)c(F)c1F.

What is the InChIKey of 6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid?

The InChIKey is IKFWNACFASYLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4O4S.C22H24F4O4S.C21H26F2O3S2.C19H18F4O5S2.C18H17F3O3S2/c32-26-25(27(33)29(35)31(28(26)34)40(37,38)39)30(36)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)21(27)16-17(23)19(25)22(31(28,29)30)20(26)18(16)24;1-11(2)14-7-16(12(3)4)21(17(8-14)13(5)6)27-15-9-18(22)20(23)19(10-15)28(24,25)26;1-8(2)10-6-13(11(9(3)4)5-12(10)28-7-24)29-18-14(20)16(22)19(30(25,26)27)17(23)15(18)21;19-13-10-15(18(26(22,23)24)17(21)16(13)20)25-14-9-5-4-8-12(14)11-6-2-1-3-7-11/h16-20H,1-15H2,(H,37,38,39);7-11H,1-6H3,(H,28,29,30);7-13H,1-6H3,(H,24,25,26);5-9H,1-4H3,(H,25,26,27);4-5,8-11H,1-3,6-7H2,(H,22,23,24).

What are the key properties of 6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid?

6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid has a molecular weight of 2338.67 g/mol, XLogP of 32.66, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyclohexylphenyl)sulfanyl-2,3,4-trifluorobenzenesulfonic acid;2,3-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-[4-formyloxy-2,5-di(propan-2-yl)phenyl]sulfanylbenzenesulfonic acid;2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)benzenesulfonic acid;2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]benzenesulfonic acid is sourced from PubChem (CID 158723771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).