[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium

C22H19O4S+ — CID 171721708

IUPAC[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
SMILESCOC(=O)c1cc(C(=O)OC)cc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H19O4S/c1-25-21(23)16-13-17(22(24)26-2)15-20(14-16)27(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3/q+1
InChIKeyZJQPXUXLAQYZPY-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.36
Rot. Bonds5

About [3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium

[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium (PubChem CID 171721708) has the molecular formula C22H19O4S+ and a molecular weight of 379.46 g/mol. Its IUPAC name is [3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
PubChem CID171721708
Molecular FormulaC22H19O4S+
Molecular Weight379.46 g/mol
Exact Mass379.10
IUPAC Name[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
SMILESCOC(=O)c1cc(C(=O)OC)cc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H19O4S/c1-25-21(23)16-13-17(22(24)26-2)15-20(14-16)27(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3/q+1
InChIKeyZJQPXUXLAQYZPY-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 164747017
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
[3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium
CID 177131618
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
CID 132511760
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840
ethane;methoxymethane;methyl benzoate
CID 90999424
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium (CID 171721708) is [3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium is COC(=O)c1cc(C(=O)OC)cc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium?
The InChIKey is ZJQPXUXLAQYZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O4S/c1-25-21(23)16-13-17(22(24)26-2)15-20(14-16)27(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3/q+1.
What are the key properties of [3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium?
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium has a molecular weight of 379.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 171721708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).