5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid

C14H10ClNO4S — CID 126719591

IUPAC5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid
SMILESNc1cc(C(=O)O)c(Cl)cc1Sc1ccccc1C(=O)O
InChIInChI=1S/C14H10ClNO4S/c15-9-6-12(10(16)5-8(9)14(19)20)21-11-4-2-1-3-7(11)13(17)18/h1-6H,16H2,(H,17,18)(H,19,20)
InChIKeyQCOCLGHTCSNKST-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.47
Rot. Bonds4

About 5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid

5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid (PubChem CID 126719591) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid
PubChem CID126719591
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid
SMILESNc1cc(C(=O)O)c(Cl)cc1Sc1ccccc1C(=O)O
InChIInChI=1S/C14H10ClNO4S/c15-9-6-12(10(16)5-8(9)14(19)20)21-11-4-2-1-3-7(11)13(17)18/h1-6H,16H2,(H,17,18)(H,19,20)
InChIKeyQCOCLGHTCSNKST-UHFFFAOYSA-N
XLogP3.47
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid
CID 14126435
5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 126719529
2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid
CID 22145435
2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
CID 1201728
2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
CID 115555496
2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid
CID 60678540
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate
CID 118368546
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 107198419
4-chloro-2,5-bis(phenylsulfanyl)aniline
CID 14765109
3-amino-4-hydroxynaphthalene-1-carboxylic acid
CID 45089646

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid?
The IUPAC name of 5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid (CID 126719591) is 5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid.
What is the SMILES notation for 5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid?
The canonical SMILES for 5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid is Nc1cc(C(=O)O)c(Cl)cc1Sc1ccccc1C(=O)O.
What is the InChIKey of 5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid?
The InChIKey is QCOCLGHTCSNKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-9-6-12(10(16)5-8(9)14(19)20)21-11-4-2-1-3-7(11)13(17)18/h1-6H,16H2,(H,17,18)(H,19,20).
What are the key properties of 5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid?
5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid has a molecular weight of 323.76 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid is sourced from PubChem (CID 126719591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).