bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium

C24H21O6S+ — CID 171721845

IUPACbis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
SMILESCOC(=O)c1ccc([S+](c2cccc(C(=O)OC)c2)c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C24H21O6S/c1-28-22(25)16-10-12-19(13-11-16)31(20-8-4-6-17(14-20)23(26)29-2)21-9-5-7-18(15-21)24(27)30-3/h4-15H,1-3H3/q+1
InChIKeyJNWVCMQSSJDXJN-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.14
Rot. Bonds6

About bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium

bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium (PubChem CID 171721845) has the molecular formula C24H21O6S+ and a molecular weight of 437.49 g/mol. Its IUPAC name is bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium.

Molecular Properties

Compound Namebis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
PubChem CID171721845
Molecular FormulaC24H21O6S+
Molecular Weight437.49 g/mol
Exact Mass437.11
IUPAC Namebis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
SMILESCOC(=O)c1ccc([S+](c2cccc(C(=O)OC)c2)c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C24H21O6S/c1-28-22(25)16-10-12-19(13-11-16)31(20-8-4-6-17(14-20)23(26)29-2)21-9-5-7-18(15-21)24(27)30-3/h4-15H,1-3H3/q+1
InChIKeyJNWVCMQSSJDXJN-UHFFFAOYSA-N
XLogP4.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
(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
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
[4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium
CID 164747702
CID 70265363
CID 70265363
CID 159558349
CID 159558349
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
methyl 3-acetylbenzoate
CID 15094405
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium?
The IUPAC name of bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium (CID 171721845) is bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium.
What is the SMILES notation for bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium?
The canonical SMILES for bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium is COC(=O)c1ccc([S+](c2cccc(C(=O)OC)c2)c2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium?
The InChIKey is JNWVCMQSSJDXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21O6S/c1-28-22(25)16-10-12-19(13-11-16)31(20-8-4-6-17(14-20)23(26)29-2)21-9-5-7-18(15-21)24(27)30-3/h4-15H,1-3H3/q+1.
What are the key properties of bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium?
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium has a molecular weight of 437.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium is sourced from PubChem (CID 171721845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).