5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid

C12H14ClNO3S — CID 107198873

IUPAC5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
SMILESNc1cc(Cl)c(SCC2CCCO2)c(C(=O)O)c1
InChIInChI=1S/C12H14ClNO3S/c13-10-5-7(14)4-9(12(15)16)11(10)18-6-8-2-1-3-17-8/h4-5,8H,1-3,6,14H2,(H,15,16)
InChIKeyOGGVSDFJPXHVHY-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.89
Rot. Bonds4

About 5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid

5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid (PubChem CID 107198873) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
PubChem CID107198873
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
SMILESNc1cc(Cl)c(SCC2CCCO2)c(C(=O)O)c1
InChIInChI=1S/C12H14ClNO3S/c13-10-5-7(14)4-9(12(15)16)11(10)18-6-8-2-1-3-17-8/h4-5,8H,1-3,6,14H2,(H,15,16)
InChIKeyOGGVSDFJPXHVHY-UHFFFAOYSA-N
XLogP2.89
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
5-amino-3-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
CID 107194637
6-chloro-2-(oxolan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 106493760
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid
CID 106493768
1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
CID 106494659
4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine
CID 106494052
5-amino-2,3-dichloro-N-(oxan-2-ylmethyl)benzamide
CID 107184869
2-amino-5-(oxolan-2-ylmethylsulfanyl)benzamide
CID 106495136
2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 40605283
2-amino-4-(oxolan-2-ylmethylamino)benzoic acid
CID 104500178
3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline
CID 106493960

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid (CID 107198873) is 5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid is Nc1cc(Cl)c(SCC2CCCO2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid?
The InChIKey is OGGVSDFJPXHVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c13-10-5-7(14)4-9(12(15)16)11(10)18-6-8-2-1-3-17-8/h4-5,8H,1-3,6,14H2,(H,15,16).
What are the key properties of 5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid?
5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid has a molecular weight of 287.77 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 107198873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).