bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate

C70H94F4O10S4 — CID 175756760

About bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate

bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate (PubChem CID 175756760) has the molecular formula C70H94F4O10S4 and a molecular weight of 1299.77 g/mol. Its IUPAC name is bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate.

Molecular Properties

• Compound Name: bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
• PubChem CID: 175756760
• Molecular Formula: C70H94F4O10S4
• Molecular Weight: 1299.77 g/mol
• Exact Mass: 1298.57
• IUPAC Name: bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
• SMILES: CCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1.CCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/2C34H47O2S.C2H2F4O6S2/c2*1-3-5-7-9-11-16-28-35-30-20-24-33(25-21-30)37(32-18-14-13-15-19-32)34-26-22-31(23-27-34)36-29-17-12-10-8-6-4-2;3-1(4,13(7,8)9)2(5,6)14(10,11)12/h2*13-15,18-27H,3-12,16-17,28-29H2,1-2H3;(H,7,8,9)(H,10,11,12)/q2*+1;/p-2
• InChIKey: XXBJXSYSAXKOBR-UHFFFAOYSA-L
• XLogP: 19.78
• TPSA: 151.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1299.77
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate?

The IUPAC name of bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate (CID 175756760) is bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate.

What is the SMILES notation for bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate?

The canonical SMILES for bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate is CCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1.CCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate?

The InChIKey is XXBJXSYSAXKOBR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H47O2S.C2H2F4O6S2/c2*1-3-5-7-9-11-16-28-35-30-20-24-33(25-21-30)37(32-18-14-13-15-19-32)34-26-22-31(23-27-34)36-29-17-12-10-8-6-4-2;3-1(4,13(7,8)9)2(5,6)14(10,11)12/h2*13-15,18-27H,3-12,16-17,28-29H2,1-2H3;(H,7,8,9)(H,10,11,12)/q2*+1;/p-2.

What are the key properties of bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate?

bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate has a molecular weight of 1299.77 g/mol, XLogP of 19.78, 41 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate is sourced from PubChem (CID 175756760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).