4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid

C9H12O3S — CID 144547570

IUPAC4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid
SMILESCS(C)(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H12O3S/c1-13(2,12)8-5-3-7(4-6-8)9(10)11/h3-6,12H,1-2H3,(H,10,11)
InChIKeyQYACFBGSVAWRKT-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.28
Rot. Bonds2

About 4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid

4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid (PubChem CID 144547570) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid
PubChem CID144547570
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid
SMILESCS(C)(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H12O3S/c1-13(2,12)8-5-3-7(4-6-8)9(10)11/h3-6,12H,1-2H3,(H,10,11)
InChIKeyQYACFBGSVAWRKT-UHFFFAOYSA-N
XLogP2.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

terephthalic acid
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acetic acid;terephthalic acid
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4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
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lithium 4-carboxybenzenesulfonate
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4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid
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chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
CID 158355468
CID 158355468
4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
CID 167614244
4-methylsulfonylbenzoic acid;1H-pyrrole
CID 175552248
cobalt;nickel;terephthalic acid
CID 175016500

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid?
The IUPAC name of 4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid (CID 144547570) is 4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid.
What is the SMILES notation for 4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid?
The canonical SMILES for 4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid is CS(C)(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid?
The InChIKey is QYACFBGSVAWRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-13(2,12)8-5-3-7(4-6-8)9(10)11/h3-6,12H,1-2H3,(H,10,11).
What are the key properties of 4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid?
4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid has a molecular weight of 200.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(dimethyl)-λ4-sulfanyl]benzoic acid is sourced from PubChem (CID 144547570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).