3,4-diamino-2-sulfobenzoic acid

C7H8N2O5S — CID 87161662

IUPAC3,4-diamino-2-sulfobenzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)O)c1N
InChIInChI=1S/C7H8N2O5S/c8-4-2-1-3(7(10)11)6(5(4)9)15(12,13)14/h1-2H,8-9H2,(H,10,11)(H,12,13,14)
InChIKeyUNOFDBUAOKLVQK-UHFFFAOYSA-N
MW232.22 g/mol
LogP-0.20
Rot. Bonds2

About 3,4-diamino-2-sulfobenzoic acid

3,4-diamino-2-sulfobenzoic acid (PubChem CID 87161662) has the molecular formula C7H8N2O5S and a molecular weight of 232.22 g/mol. Its IUPAC name is 3,4-diamino-2-sulfobenzoic acid.

Molecular Properties

Compound Name3,4-diamino-2-sulfobenzoic acid
PubChem CID87161662
Molecular FormulaC7H8N2O5S
Molecular Weight232.22 g/mol
Exact Mass232.02
IUPAC Name3,4-diamino-2-sulfobenzoic acid
SMILESNc1ccc(C(=O)O)c(S(=O)(=O)O)c1N
InChIInChI=1S/C7H8N2O5S/c8-4-2-1-3(7(10)11)6(5(4)9)15(12,13)14/h1-2H,8-9H2,(H,10,11)(H,12,13,14)
InChIKeyUNOFDBUAOKLVQK-UHFFFAOYSA-N
XLogP-0.20
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-sulfobenzoic acid?
The IUPAC name of 3,4-diamino-2-sulfobenzoic acid (CID 87161662) is 3,4-diamino-2-sulfobenzoic acid.
What is the SMILES notation for 3,4-diamino-2-sulfobenzoic acid?
The canonical SMILES for 3,4-diamino-2-sulfobenzoic acid is Nc1ccc(C(=O)O)c(S(=O)(=O)O)c1N.
What is the InChIKey of 3,4-diamino-2-sulfobenzoic acid?
The InChIKey is UNOFDBUAOKLVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5S/c8-4-2-1-3(7(10)11)6(5(4)9)15(12,13)14/h1-2H,8-9H2,(H,10,11)(H,12,13,14).
What are the key properties of 3,4-diamino-2-sulfobenzoic acid?
3,4-diamino-2-sulfobenzoic acid has a molecular weight of 232.22 g/mol, XLogP of -0.20, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-2-sulfobenzoic acid is sourced from PubChem (CID 87161662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).