5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid

C10H11ClO4S — CID 79682685

IUPAC5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1SCC(O)CO
InChIInChI=1S/C10H11ClO4S/c11-6-1-2-9(8(3-6)10(14)15)16-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15)
InChIKeySHCCQEQGIXULTF-UHFFFAOYSA-N
MW262.71 g/mol
LogP1.48
Rot. Bonds5

About 5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid

5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid (PubChem CID 79682685) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is 5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid
PubChem CID79682685
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Name5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1SCC(O)CO
InChIInChI=1S/C10H11ClO4S/c11-6-1-2-9(8(3-6)10(14)15)16-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15)
InChIKeySHCCQEQGIXULTF-UHFFFAOYSA-N
XLogP1.48
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid
CID 79672427
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
CID 79672426
4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde
CID 114863763
4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide
CID 79683366
4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid
CID 82842018
5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid
CID 79683123
3-(2-chlorophenyl)sulfanylpropane-1,2-diol
CID 78912037
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940
3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 114865025
5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872580
5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168640956
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid?
The IUPAC name of 5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid (CID 79682685) is 5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid?
The canonical SMILES for 5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid is O=C(O)c1cc(Cl)ccc1SCC(O)CO.
What is the InChIKey of 5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid?
The InChIKey is SHCCQEQGIXULTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c11-6-1-2-9(8(3-6)10(14)15)16-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15).
What are the key properties of 5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid?
5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid has a molecular weight of 262.71 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid is sourced from PubChem (CID 79682685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).