3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid

C15H12O5S — CID 91878751

IUPAC3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2O)cc1
InChIInChI=1S/C15H12O5S/c1-20-15(19)9-2-5-11(6-3-9)21-13-7-4-10(14(17)18)8-12(13)16/h2-8,16H,1H3,(H,17,18)
InChIKeyJXJFRPRWBWSGSY-UHFFFAOYSA-N
MW304.32 g/mol
LogP3.03
Rot. Bonds4

About 3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid

3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid (PubChem CID 91878751) has the molecular formula C15H12O5S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
PubChem CID91878751
Molecular FormulaC15H12O5S
Molecular Weight304.32 g/mol
Exact Mass304.04
IUPAC Name3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2O)cc1
InChIInChI=1S/C15H12O5S/c1-20-15(19)9-2-5-11(6-3-9)21-13-7-4-10(14(17)18)8-12(13)16/h2-8,16H,1H3,(H,17,18)
InChIKeyJXJFRPRWBWSGSY-UHFFFAOYSA-N
XLogP3.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
methyl 4-(4-amino-2-hydroxyphenyl)sulfanylbenzoate
CID 91880110
2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879216
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628
methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate
CID 91879833
methyl 4-(4-hydroxy-2-methoxyphenyl)sulfanylbenzoate
CID 91879834
4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877880
methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid
CID 166790822
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
methyl 4-(4-hydroxy-3-iodophenyl)sulfanylbenzoate
CID 91879812
methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
CID 91877532

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The IUPAC name of 3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid (CID 91878751) is 3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid is COC(=O)c1ccc(Sc2ccc(C(=O)O)cc2O)cc1.
What is the InChIKey of 3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The InChIKey is JXJFRPRWBWSGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5S/c1-20-15(19)9-2-5-11(6-3-9)21-13-7-4-10(14(17)18)8-12(13)16/h2-8,16H,1H3,(H,17,18).
What are the key properties of 3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid has a molecular weight of 304.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91878751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).