2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid

C16H14O5S — CID 91879038

IUPAC2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1ccc(Sc2ccc(OC)cc2)cc1C(=O)O
InChIInChI=1S/C16H14O5S/c1-20-10-3-5-11(6-4-10)22-12-7-8-13(16(19)21-2)14(9-12)15(17)18/h3-9H,1-2H3,(H,17,18)
InChIKeyCNJRLTFYEZZCKB-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.33
Rot. Bonds5

About 2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid

2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid (PubChem CID 91879038) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
PubChem CID91879038
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1ccc(Sc2ccc(OC)cc2)cc1C(=O)O
InChIInChI=1S/C16H14O5S/c1-20-10-3-5-11(6-4-10)22-12-7-8-13(16(19)21-2)14(9-12)15(17)18/h3-9H,1-2H3,(H,17,18)
InChIKeyCNJRLTFYEZZCKB-UHFFFAOYSA-N
XLogP3.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid 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

2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
CID 91876166
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
methyl 4,5-dimethoxy-2-(4-methoxyphenyl)sulfanylbenzoate
CID 146311234
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
CID 91879101

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid (CID 91879038) is 2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid is COC(=O)c1ccc(Sc2ccc(OC)cc2)cc1C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid?
The InChIKey is CNJRLTFYEZZCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c1-20-10-3-5-11(6-4-10)22-12-7-8-13(16(19)21-2)14(9-12)15(17)18/h3-9H,1-2H3,(H,17,18).
What are the key properties of 2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid?
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid has a molecular weight of 318.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91879038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).