bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate

C61H57F5O6S4 — CID 173182301

About bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate

bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 173182301) has the molecular formula C61H57F5O6S4 and a molecular weight of 1109.38 g/mol. Its IUPAC name is bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

• Compound Name: bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate
• PubChem CID: 173182301
• Molecular Formula: C61H57F5O6S4
• Molecular Weight: 1109.38 g/mol
• Exact Mass: 1108.30
• IUPAC Name: bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1
• InChI: InChI=1S/2C24H25S.C7H8O3S.C6HF5O3S/c2*1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-6-2-4-7(5-3-6)11(8,9)10;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2*2-3,6-9,12-20H,1,4-5,10-11H2;2-5H,1H3,(H,8,9,10);(H,12,13,14)/q2*+1;;/p-2
• InChIKey: PJEHWSAJHGRXHK-UHFFFAOYSA-L
• XLogP: 15.84
• TPSA: 114.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.38
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate?

The IUPAC name of bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate (CID 173182301) is bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate.

What is the SMILES notation for bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate?

The canonical SMILES for bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.

What is the InChIKey of bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate?

The InChIKey is PJEHWSAJHGRXHK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H25S.C7H8O3S.C6HF5O3S/c2*1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-6-2-4-7(5-3-6)11(8,9)10;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2*2-3,6-9,12-20H,1,4-5,10-11H2;2-5H,1H3,(H,8,9,10);(H,12,13,14)/q2*+1;;/p-2.

What are the key properties of bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate?

bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 1109.38 g/mol, XLogP of 15.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4-cyclohexylphenyl)-diphenylsulfanium);4-methylbenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 173182301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).