5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid

C10H11ClO4S — CID 170820156

IUPAC5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1C(O)C(O)CS
InChIInChI=1S/C10H11ClO4S/c11-5-1-2-6(7(3-5)10(14)15)9(13)8(12)4-16/h1-3,8-9,12-13,16H,4H2,(H,14,15)
InChIKeyBRALFJMEXUCHDJ-UHFFFAOYSA-N
MW262.71 g/mol
LogP1.36
Rot. Bonds4

About 5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid

5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid (PubChem CID 170820156) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is 5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
PubChem CID170820156
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Name5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1C(O)C(O)CS
InChIInChI=1S/C10H11ClO4S/c11-5-1-2-6(7(3-5)10(14)15)9(13)8(12)4-16/h1-3,8-9,12-13,16H,4H2,(H,14,15)
InChIKeyBRALFJMEXUCHDJ-UHFFFAOYSA-N
XLogP1.36
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872580
2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
CID 170820821
4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
CID 171862312
1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820394
1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170820951
3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid
CID 170819973
6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid
CID 170820309
1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol
CID 170821278
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
CID 171862978
1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819408
4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877376

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
The IUPAC name of 5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid (CID 170820156) is 5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
The canonical SMILES for 5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid is O=C(O)c1cc(Cl)ccc1C(O)C(O)CS.
What is the InChIKey of 5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
The InChIKey is BRALFJMEXUCHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c11-5-1-2-6(7(3-5)10(14)15)9(13)8(12)4-16/h1-3,8-9,12-13,16H,4H2,(H,14,15).
What are the key properties of 5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid has a molecular weight of 262.71 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid is sourced from PubChem (CID 170820156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).