(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium

C22H19O4S+ — CID 171721849

IUPAC(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
SMILESCOC(=O)c1ccc([S+](c2ccccc2)c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C22H19O4S/c1-25-21(23)16-11-13-19(14-12-16)27(18-8-4-3-5-9-18)20-10-6-7-17(15-20)22(24)26-2/h3-15H,1-2H3/q+1
InChIKeyUSIPSAFNOHZJPN-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.36
Rot. Bonds5

About (3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium

(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium (PubChem CID 171721849) has the molecular formula C22H19O4S+ and a molecular weight of 379.46 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
PubChem CID171721849
Molecular FormulaC22H19O4S+
Molecular Weight379.46 g/mol
Exact Mass379.10
IUPAC Name(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
SMILESCOC(=O)c1ccc([S+](c2ccccc2)c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C22H19O4S/c1-25-21(23)16-11-13-19(14-12-16)27(18-8-4-3-5-9-18)20-10-6-7-17(15-20)22(24)26-2/h3-15H,1-2H3/q+1
InChIKeyUSIPSAFNOHZJPN-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

bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 164747017
[4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium
CID 164747702
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
CID 159558349
CID 159558349
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium?
The IUPAC name of (3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium (CID 171721849) is (3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium.
What is the SMILES notation for (3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium?
The canonical SMILES for (3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium is COC(=O)c1ccc([S+](c2ccccc2)c2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of (3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium?
The InChIKey is USIPSAFNOHZJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O4S/c1-25-21(23)16-11-13-19(14-12-16)27(18-8-4-3-5-9-18)20-10-6-7-17(15-20)22(24)26-2/h3-15H,1-2H3/q+1.
What are the key properties of (3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium?
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium 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-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium is sourced from PubChem (CID 171721849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).