2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid

C13H10ClNO3S — CID 14126435

IUPAC2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid
SMILESNc1cc(Cl)c(O)cc1Sc1ccccc1C(=O)O
InChIInChI=1S/C13H10ClNO3S/c14-8-5-9(15)12(6-10(8)16)19-11-4-2-1-3-7(11)13(17)18/h1-6,16H,15H2,(H,17,18)
InChIKeyQJVYHCMCOQGOPW-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.48
Rot. Bonds3

About 2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid

2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid (PubChem CID 14126435) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is 2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid
PubChem CID14126435
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Name2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid
SMILESNc1cc(Cl)c(O)cc1Sc1ccccc1C(=O)O
InChIInChI=1S/C13H10ClNO3S/c14-8-5-9(15)12(6-10(8)16)19-11-4-2-1-3-7(11)13(17)18/h1-6,16H,15H2,(H,17,18)
InChIKeyQJVYHCMCOQGOPW-UHFFFAOYSA-N
XLogP3.48
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic 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

5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid
CID 126719591
2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid
CID 22145435
5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 126719529
2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
CID 1201728
2-[1,8-diamino-7-[2-(dihydroxymethyl)phenyl]sulfanyl-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]sulfanylbenzoic acid
CID 23517483
2-aminobenzoic acid;2-aminophenol
CID 23062986
2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid
CID 60678540
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
CID 115555496
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 107198419
2-hydroxybenzoic acid;hypochlorous acid
CID 68579561

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid (CID 14126435) is 2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid is Nc1cc(Cl)c(O)cc1Sc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid?
The InChIKey is QJVYHCMCOQGOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c14-8-5-9(15)12(6-10(8)16)19-11-4-2-1-3-7(11)13(17)18/h1-6,16H,15H2,(H,17,18).
What are the key properties of 2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid?
2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid has a molecular weight of 295.75 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 14126435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).