4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid

C12H13ClO3S — CID 106495939

IUPAC4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1SCC1CCCO1
InChIInChI=1S/C12H13ClO3S/c13-8-3-4-10(12(14)15)11(6-8)17-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,15)
InChIKeyPOZJVLHMQZYNRO-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.31
Rot. Bonds4

About 4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid

4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid (PubChem CID 106495939) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is 4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
PubChem CID106495939
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1SCC1CCCO1
InChIInChI=1S/C12H13ClO3S/c13-8-3-4-10(12(14)15)11(6-8)17-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,15)
InChIKeyPOZJVLHMQZYNRO-UHFFFAOYSA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 106493760
4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid
CID 80556406
5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 107198873
N-(4-chloro-2-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9045013
1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495124
1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
CID 106494659
2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 40605283
[2-(3-chloroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733127
4-bromo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylbenzoic acid
CID 115382047
4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid
CID 106493768
[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanol
CID 106496659

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid (CID 106495939) is 4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccc(Cl)cc1SCC1CCCO1.
What is the InChIKey of 4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid?
The InChIKey is POZJVLHMQZYNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c13-8-3-4-10(12(14)15)11(6-8)17-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,15).
What are the key properties of 4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid?
4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid has a molecular weight of 272.75 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 106495939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).