3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C107H145F10NO32S7 — CID 159262693

About 3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 159262693) has the molecular formula C107H145F10NO32S7 and a molecular weight of 2371.76 g/mol. Its IUPAC name is 3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• PubChem CID: 159262693
• Molecular Formula: C107H145F10NO32S7
• Molecular Weight: 2371.76 g/mol
• Exact Mass: 2369.76
• IUPAC Name: 3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• SMILES: CC(C)(C)c1cccc(C(C)(C)C)c1S(=O)(=O)O.CC(C)c1cccc(C(C)C)c1CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CC1(OC(=O)c2cc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(S(=O)(=O)O)c2)C2CC3CC(C2)CC1C3.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C(OC1CCCCC1)c1cc(C(=O)OC2CCCCC2)cc(S(=O)(=O)O)c1.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2
• InChI: InChI=1S/C30H38O7S.C20H26O7S.C16H20F6O5S2.C14H23F2NO4S.C14H22O3S.C13H16F2O6S/c1-29(22-5-16-3-17(7-22)8-23(29)6-16)36-27(31)20-13-21(15-26(14-20)38(33,34)35)28(32)37-30(2)24-9-18-4-19(11-24)12-25(30)10-18;21-19(26-16-7-3-1-4-8-16)14-11-15(13-18(12-14)28(23,24)25)20(22)27-17-9-5-2-6-10-17;1-9(2)11-6-5-7-12(10(3)4)13(11)8-28(23,24)15(19,20)14(17,18)16(21,22)29(25,26)27;15-14(16,22(19,20)21)13(18)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-13(2,3)10-8-7-9-11(14(4,5)6)12(10)18(15,16)17;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12/h13-19,22-25H,3-12H2,1-2H3,(H,33,34,35);11-13,16-17H,1-10H2,(H,23,24,25);5-7,9-10H,8H2,1-4H3,(H,25,26,27);11-12H,1-10H2,(H,19,20,21);7-9H,1-6H3,(H,15,16,17);7-9H,1-6H2,(H,18,19,20)
• InChIKey: KWSBHZNTFCPFJU-UHFFFAOYSA-N
• XLogP: 22.04
• TPSA: 529.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2371.76
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The IUPAC name of 3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 159262693) is 3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

What is the SMILES notation for 3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The canonical SMILES for 3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CC(C)(C)c1cccc(C(C)(C)C)c1S(=O)(=O)O.CC(C)c1cccc(C(C)C)c1CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CC1(OC(=O)c2cc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(S(=O)(=O)O)c2)C2CC3CC(C2)CC1C3.O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)S(=O)(=O)O.O=C(OC1CCCCC1)c1cc(C(=O)OC2CCCCC2)cc(S(=O)(=O)O)c1.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2.

What is the InChIKey of 3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The InChIKey is KWSBHZNTFCPFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O7S.C20H26O7S.C16H20F6O5S2.C14H23F2NO4S.C14H22O3S.C13H16F2O6S/c1-29(22-5-16-3-17(7-22)8-23(29)6-16)36-27(31)20-13-21(15-26(14-20)38(33,34)35)28(32)37-30(2)24-9-18-4-19(11-24)12-25(30)10-18;21-19(26-16-7-3-1-4-8-16)14-11-15(13-18(12-14)28(23,24)25)20(22)27-17-9-5-2-6-10-17;1-9(2)11-6-5-7-12(10(3)4)13(11)8-28(23,24)15(19,20)14(17,18)16(21,22)29(25,26)27;15-14(16,22(19,20)21)13(18)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-13(2,3)10-8-7-9-11(14(4,5)6)12(10)18(15,16)17;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12/h13-19,22-25H,3-12H2,1-2H3,(H,33,34,35);11-13,16-17H,1-10H2,(H,23,24,25);5-7,9-10H,8H2,1-4H3,(H,25,26,27);11-12H,1-10H2,(H,19,20,21);7-9H,1-6H3,(H,15,16,17);7-9H,1-6H2,(H,18,19,20).

What are the key properties of 3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 2371.76 g/mol, XLogP of 22.04, 27 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2-(dicyclohexylamino)-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;3-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 159262693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).