bis(4-hexylphenyl)-phenylsulfanium

C30H39S+ — CID 157117757

IUPACbis(4-hexylphenyl)-phenylsulfanium
SMILESCCCCCCc1ccc([S+](c2ccccc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C30H39S/c1-3-5-7-10-14-26-18-22-29(23-19-26)31(28-16-12-9-13-17-28)30-24-20-27(21-25-30)15-11-8-6-4-2/h9,12-13,16-25H,3-8,10-11,14-15H2,1-2H3/q+1
InChIKeyHTOBLKCUJSRJQH-UHFFFAOYSA-N
MW431.71 g/mol
LogP9.03
Rot. Bonds13

About bis(4-hexylphenyl)-phenylsulfanium

bis(4-hexylphenyl)-phenylsulfanium (PubChem CID 157117757) has the molecular formula C30H39S+ and a molecular weight of 431.71 g/mol. Its IUPAC name is bis(4-hexylphenyl)-phenylsulfanium.

Molecular Properties

Compound Namebis(4-hexylphenyl)-phenylsulfanium
PubChem CID157117757
Molecular FormulaC30H39S+
Molecular Weight431.71 g/mol
Exact Mass431.28
IUPAC Namebis(4-hexylphenyl)-phenylsulfanium
SMILESCCCCCCc1ccc([S+](c2ccccc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C30H39S/c1-3-5-7-10-14-26-18-22-29(23-19-26)31(28-16-12-9-13-17-28)30-24-20-27(21-25-30)15-11-8-6-4-2/h9,12-13,16-25H,3-8,10-11,14-15H2,1-2H3/q+1
InChIKeyHTOBLKCUJSRJQH-UHFFFAOYSA-N
XLogP9.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylphenyl)-(4-octylphenyl)sulfanium
CID 58445641
bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
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difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium
CID 159227547
octylbenzene
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octacosylbenzene
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CID 165359374
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CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
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CID 70503489

Frequently Asked Questions

What is the IUPAC name of bis(4-hexylphenyl)-phenylsulfanium?
The IUPAC name of bis(4-hexylphenyl)-phenylsulfanium (CID 157117757) is bis(4-hexylphenyl)-phenylsulfanium.
What is the SMILES notation for bis(4-hexylphenyl)-phenylsulfanium?
The canonical SMILES for bis(4-hexylphenyl)-phenylsulfanium is CCCCCCc1ccc([S+](c2ccccc2)c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of bis(4-hexylphenyl)-phenylsulfanium?
The InChIKey is HTOBLKCUJSRJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39S/c1-3-5-7-10-14-26-18-22-29(23-19-26)31(28-16-12-9-13-17-28)30-24-20-27(21-25-30)15-11-8-6-4-2/h9,12-13,16-25H,3-8,10-11,14-15H2,1-2H3/q+1.
What are the key properties of bis(4-hexylphenyl)-phenylsulfanium?
bis(4-hexylphenyl)-phenylsulfanium has a molecular weight of 431.71 g/mol, XLogP of 9.03, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hexylphenyl)-phenylsulfanium is sourced from PubChem (CID 157117757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).