2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid

C12H13ClO3S — CID 106495918

IUPAC2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1c(Cl)cccc1SCC1CCCO1
InChIInChI=1S/C12H13ClO3S/c13-9-4-1-5-10(11(9)12(14)15)17-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2,(H,14,15)
InChIKeyAFNQXMXABUVWOB-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.31
Rot. Bonds4

About 2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid

2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid (PubChem CID 106495918) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is 2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
PubChem CID106495918
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1c(Cl)cccc1SCC1CCCO1
InChIInChI=1S/C12H13ClO3S/c13-9-4-1-5-10(11(9)12(14)15)17-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2,(H,14,15)
InChIKeyAFNQXMXABUVWOB-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-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane
CID 106494838
4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 106493760
[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanol
CID 106496659
(3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone
CID 55956771
2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 40605283
2-chloro-6-cyclopentylsulfanylbenzoic acid
CID 63115684
8-(oxolan-2-ylmethylsulfanyl)quinoline
CID 5128598
[2-fluoro-6-(oxolan-2-ylmethylsulfanyl)phenyl]methanamine
CID 106494963
2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
CID 106494556
methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate
CID 106495160
(1R)-1-[2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496640

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid (CID 106495918) is 2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid is O=C(O)c1c(Cl)cccc1SCC1CCCO1.
What is the InChIKey of 2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid?
The InChIKey is AFNQXMXABUVWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c13-9-4-1-5-10(11(9)12(14)15)17-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2,(H,14,15).
What are the key properties of 2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid?
2-chloro-6-(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 2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 106495918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).