3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid

C14H12O3S — CID 53226391

IUPAC3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid
SMILESCSc1cccc(-c2cc(O)cc(C(=O)O)c2)c1
InChIInChI=1S/C14H12O3S/c1-18-13-4-2-3-9(8-13)10-5-11(14(16)17)7-12(15)6-10/h2-8,15H,1H3,(H,16,17)
InChIKeyZOTXYQGAMDPDFG-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.48
Rot. Bonds3

About 3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid

3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid (PubChem CID 53226391) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid
PubChem CID53226391
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid
SMILESCSc1cccc(-c2cc(O)cc(C(=O)O)c2)c1
InChIInChI=1S/C14H12O3S/c1-18-13-4-2-3-9(8-13)10-5-11(14(16)17)7-12(15)6-10/h2-8,15H,1H3,(H,16,17)
InChIKeyZOTXYQGAMDPDFG-UHFFFAOYSA-N
XLogP3.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-(3-methylsulfanylphenyl)benzoic acid
CID 53226399
3-chloro-5-(3-methylsulfanylphenyl)benzoic acid
CID 53226408
3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile
CID 53219995
5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 53223311
3-chloro-5-(3-hydroxyphenyl)benzoic acid
CID 53224975
2-chloro-4-(3-methylsulfanylphenyl)benzoic acid
CID 53226407
4-(3-carboxy-5-hydroxyphenyl)-2-fluorobenzoic acid
CID 53227368
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
2-methyl-6-(3-methylsulfanylphenyl)benzoic acid
CID 53226385
3,5-bis(methylsulfanyl)benzoic acid
CID 21445961
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
4-(3-carboxy-5-hydroxyphenyl)-2-methoxybenzoic acid
CID 170646989

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid?
The IUPAC name of 3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid (CID 53226391) is 3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid.
What is the SMILES notation for 3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid?
The canonical SMILES for 3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid is CSc1cccc(-c2cc(O)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid?
The InChIKey is ZOTXYQGAMDPDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-18-13-4-2-3-9(8-13)10-5-11(14(16)17)7-12(15)6-10/h2-8,15H,1H3,(H,16,17).
What are the key properties of 3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid?
3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid has a molecular weight of 260.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(3-methylsulfanylphenyl)benzoic acid is sourced from PubChem (CID 53226391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).