5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid

C14H12N2O4S — CID 2824957

IUPAC5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid
SMILESNc1ccc(Sc2ccc(N)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C14H12N2O4S/c15-7-1-3-11(9(5-7)13(17)18)21-12-4-2-8(16)6-10(12)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)
InChIKeyTVYIPGJUNMAYKS-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.40
Rot. Bonds4

About 5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid

5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid (PubChem CID 2824957) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid
PubChem CID2824957
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid
SMILESNc1ccc(Sc2ccc(N)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C14H12N2O4S/c15-7-1-3-11(9(5-7)13(17)18)21-12-4-2-8(16)6-10(12)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)
InChIKeyTVYIPGJUNMAYKS-UHFFFAOYSA-N
XLogP2.40
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid (CID 2824957) is 5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid is Nc1ccc(Sc2ccc(N)cc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid?
The InChIKey is TVYIPGJUNMAYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c15-7-1-3-11(9(5-7)13(17)18)21-12-4-2-8(16)6-10(12)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20).
What are the key properties of 5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid?
5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid has a molecular weight of 304.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-amino-2-carboxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 2824957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).