(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium

C21H19O2S+ — CID 164747030

IUPAC(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
SMILESCOC(=O)c1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H19O2S/c1-16-8-12-19(13-9-16)24(18-6-4-3-5-7-18)20-14-10-17(11-15-20)21(22)23-2/h3-15H,1-2H3/q+1
InChIKeyOBQOAFWWRXLIFS-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.88
Rot. Bonds4

About (4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium

(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium (PubChem CID 164747030) has the molecular formula C21H19O2S+ and a molecular weight of 335.45 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
PubChem CID164747030
Molecular FormulaC21H19O2S+
Molecular Weight335.45 g/mol
Exact Mass335.11
IUPAC Name(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
SMILESCOC(=O)c1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H19O2S/c1-16-8-12-19(13-9-16)24(18-6-4-3-5-7-18)20-14-10-17(11-15-20)21(22)23-2/h3-15H,1-2H3/q+1
InChIKeyOBQOAFWWRXLIFS-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methanol;methyl 4-methylbenzoate;toluene
CID 142226695
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 164747017
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium?
The IUPAC name of (4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium (CID 164747030) is (4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium.
What is the SMILES notation for (4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium?
The canonical SMILES for (4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium is COC(=O)c1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium?
The InChIKey is OBQOAFWWRXLIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O2S/c1-16-8-12-19(13-9-16)24(18-6-4-3-5-7-18)20-14-10-17(11-15-20)21(22)23-2/h3-15H,1-2H3/q+1.
What are the key properties of (4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium?
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium has a molecular weight of 335.45 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium is sourced from PubChem (CID 164747030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).