(4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium

C20H16ClO2S+ — CID 164747513

IUPAC(4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium
SMILESCOC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClO2S/c1-23-20(22)18-9-5-6-10-19(18)24(16-7-3-2-4-8-16)17-13-11-15(21)12-14-17/h2-14H,1H3/q+1
InChIKeyCXUWFHASZMWBMR-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.22
Rot. Bonds4

About (4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium

(4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium (PubChem CID 164747513) has the molecular formula C20H16ClO2S+ and a molecular weight of 355.87 g/mol. Its IUPAC name is (4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium.

Molecular Properties

Compound Name(4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium
PubChem CID164747513
Molecular FormulaC20H16ClO2S+
Molecular Weight355.87 g/mol
Exact Mass355.06
IUPAC Name(4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium
SMILESCOC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClO2S/c1-23-20(22)18-9-5-6-10-19(18)24(16-7-3-2-4-8-16)17-13-11-15(21)12-14-17/h2-14H,1H3/q+1
InChIKeyCXUWFHASZMWBMR-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.22
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

(2-ethoxycarbonylphenyl)-diphenylsulfanium
CID 164746764
[2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164747236
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-carboxyphenolate;(4-chlorophenyl)-diphenylsulfanium
CID 158106620
methyl 2-phosphanylbenzoate
CID 156736008
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
methyl 2-[[2-(4-chlorobenzoyl)oxyacetyl]amino]benzoate
CID 2629462
dimethyl 2-(4-chlorophenyl)-1-phenylpyrrole-3,4-dicarboxylate
CID 3850963
1,4-dichlorobenzene;phthalic acid
CID 146444395
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
methyl 2-(C-chloro-N-hydroxycarbonimidoyl)benzoate
CID 71367271

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium?
The IUPAC name of (4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium (CID 164747513) is (4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium.
What is the SMILES notation for (4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium?
The canonical SMILES for (4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium is COC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium?
The InChIKey is CXUWFHASZMWBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClO2S/c1-23-20(22)18-9-5-6-10-19(18)24(16-7-3-2-4-8-16)17-13-11-15(21)12-14-17/h2-14H,1H3/q+1.
What are the key properties of (4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium?
(4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium has a molecular weight of 355.87 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium is sourced from PubChem (CID 164747513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).