3,5-bis(cyclohexyloxycarbonyl)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

C77H107F10NO25S6 — CID 158428857

About 3,5-bis(cyclohexyloxycarbonyl)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;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 158428857) has the molecular formula C77H107F10NO25S6 and a molecular weight of 1829.07 g/mol. Its IUPAC name is 3,5-bis(cyclohexyloxycarbonyl)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;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: 158428857
• Molecular Formula: C77H107F10NO25S6
• Molecular Weight: 1829.07 g/mol
• Exact Mass: 1827.53
• IUPAC Name: 3,5-bis(cyclohexyloxycarbonyl)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.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/C20H26O7S.C16H20F6O5S2.C14H23F2NO4S.C14H22O3S.C13H16F2O6S/c21-19(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/h11-13,16-17H,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: HBKCKZACHJQZEP-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 422.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.07
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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;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;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 158428857) is 3,5-bis(cyclohexyloxycarbonyl)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;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;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.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;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 HBKCKZACHJQZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7S.C16H20F6O5S2.C14H23F2NO4S.C14H22O3S.C13H16F2O6S/c21-19(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/h11-13,16-17H,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;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;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 1829.07 g/mol, XLogP of 16.36, 22 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(cyclohexyloxycarbonyl)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 158428857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).