4-amino-2-sulfobenzoic acid

C7H7NO5S — CID 13006898

IUPAC4-amino-2-sulfobenzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C7H7NO5S/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13)
InChIKeyYPNUYFJLBFZDTE-UHFFFAOYSA-N
MW217.20 g/mol
LogP0.21
Rot. Bonds2

About 4-amino-2-sulfobenzoic acid

4-amino-2-sulfobenzoic acid (PubChem CID 13006898) has the molecular formula C7H7NO5S and a molecular weight of 217.20 g/mol. Its IUPAC name is 4-amino-2-sulfobenzoic acid.

Molecular Properties

Compound Name4-amino-2-sulfobenzoic acid
PubChem CID13006898
Molecular FormulaC7H7NO5S
Molecular Weight217.20 g/mol
Exact Mass217.00
IUPAC Name4-amino-2-sulfobenzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C7H7NO5S/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13)
InChIKeyYPNUYFJLBFZDTE-UHFFFAOYSA-N
XLogP0.21
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-amino-2-sulfobenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-sulfobenzoic acid?
The IUPAC name of 4-amino-2-sulfobenzoic acid (CID 13006898) is 4-amino-2-sulfobenzoic acid.
What is the SMILES notation for 4-amino-2-sulfobenzoic acid?
The canonical SMILES for 4-amino-2-sulfobenzoic acid is Nc1ccc(C(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-amino-2-sulfobenzoic acid?
The InChIKey is YPNUYFJLBFZDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5S/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13).
What are the key properties of 4-amino-2-sulfobenzoic acid?
4-amino-2-sulfobenzoic acid has a molecular weight of 217.20 g/mol, XLogP of 0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-sulfobenzoic acid is sourced from PubChem (CID 13006898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).