(2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium

C31H35O2S+ — CID 140938572

IUPAC(2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium
SMILESO=C(O)c1ccccc1[S+](c1ccc(C2CCCCC2)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C31H34O2S/c32-31(33)29-13-7-8-14-30(29)34(27-19-15-25(16-20-27)23-9-3-1-4-10-23)28-21-17-26(18-22-28)24-11-5-2-6-12-24/h7-8,13-24H,1-6,9-12H2/p+1
InChIKeyVCMLCHQCCPTJQF-UHFFFAOYSA-O
MW471.69 g/mol
LogP8.58
Rot. Bonds6

About (2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium

(2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium (PubChem CID 140938572) has the molecular formula C31H35O2S+ and a molecular weight of 471.69 g/mol. Its IUPAC name is (2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium.

Molecular Properties

Compound Name(2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium
PubChem CID140938572
Molecular FormulaC31H35O2S+
Molecular Weight471.69 g/mol
Exact Mass471.24
IUPAC Name(2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium
SMILESO=C(O)c1ccccc1[S+](c1ccc(C2CCCCC2)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C31H34O2S/c32-31(33)29-13-7-8-14-30(29)34(27-19-15-25(16-20-27)23-9-3-1-4-10-23)28-21-17-26(18-22-28)24-11-5-2-6-12-24/h7-8,13-24H,1-6,9-12H2/p+1
InChIKeyVCMLCHQCCPTJQF-UHFFFAOYSA-O
XLogP8.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexylphenyl)-bis(4-hydroxyphenyl)sulfanium
CID 58820907
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153
2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 4749941
(4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium
CID 156683838
3-amino-2-(4-cyclohexylbenzoyl)benzoic acid
CID 152596617
2-[4-[(1S)-1-(4-cyclohexylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051055
CID 159076923
CID 159076923
butanoate;tris(4-cyclohexylphenyl)sulfanium
CID 159058551
1-(4-cycloheptylphenyl)cyclopentane-1-carboxylic acid
CID 117462129
1-cyclohexyl-4-(4-cyclohexylphenyl)benzene;hydrogen peroxide
CID 175051125
2-cyclohexyl-3-hydroxybenzoic acid
CID 141251925
cyclopentylbenzene;iron
CID 158512704

Frequently Asked Questions

What is the IUPAC name of (2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium?
The IUPAC name of (2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium (CID 140938572) is (2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium.
What is the SMILES notation for (2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium?
The canonical SMILES for (2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium is O=C(O)c1ccccc1[S+](c1ccc(C2CCCCC2)cc1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium?
The InChIKey is VCMLCHQCCPTJQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34O2S/c32-31(33)29-13-7-8-14-30(29)34(27-19-15-25(16-20-27)23-9-3-1-4-10-23)28-21-17-26(18-22-28)24-11-5-2-6-12-24/h7-8,13-24H,1-6,9-12H2/p+1.
What are the key properties of (2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium?
(2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium has a molecular weight of 471.69 g/mol, XLogP of 8.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium is sourced from PubChem (CID 140938572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).