2,5-diamino-4-sulfobenzoic acid

C7H8N2O5S — CID 22399010

IUPAC2,5-diamino-4-sulfobenzoic acid
SMILESNc1cc(S(=O)(=O)O)c(N)cc1C(=O)O
InChIInChI=1S/C7H8N2O5S/c8-4-2-6(15(12,13)14)5(9)1-3(4)7(10)11/h1-2H,8-9H2,(H,10,11)(H,12,13,14)
InChIKeyCYINXTHZAZAHKA-UHFFFAOYSA-N
MW232.22 g/mol
LogP-0.20
Rot. Bonds2

About 2,5-diamino-4-sulfobenzoic acid

2,5-diamino-4-sulfobenzoic acid (PubChem CID 22399010) has the molecular formula C7H8N2O5S and a molecular weight of 232.22 g/mol. Its IUPAC name is 2,5-diamino-4-sulfobenzoic acid.

Molecular Properties

Compound Name2,5-diamino-4-sulfobenzoic acid
PubChem CID22399010
Molecular FormulaC7H8N2O5S
Molecular Weight232.22 g/mol
Exact Mass232.02
IUPAC Name2,5-diamino-4-sulfobenzoic acid
SMILESNc1cc(S(=O)(=O)O)c(N)cc1C(=O)O
InChIInChI=1S/C7H8N2O5S/c8-4-2-6(15(12,13)14)5(9)1-3(4)7(10)11/h1-2H,8-9H2,(H,10,11)(H,12,13,14)
InChIKeyCYINXTHZAZAHKA-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 2,5-diamino-4-sulfobenzoic acid?
The IUPAC name of 2,5-diamino-4-sulfobenzoic acid (CID 22399010) is 2,5-diamino-4-sulfobenzoic acid.
What is the SMILES notation for 2,5-diamino-4-sulfobenzoic acid?
The canonical SMILES for 2,5-diamino-4-sulfobenzoic acid is Nc1cc(S(=O)(=O)O)c(N)cc1C(=O)O.
What is the InChIKey of 2,5-diamino-4-sulfobenzoic acid?
The InChIKey is CYINXTHZAZAHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5S/c8-4-2-6(15(12,13)14)5(9)1-3(4)7(10)11/h1-2H,8-9H2,(H,10,11)(H,12,13,14).
What are the key properties of 2,5-diamino-4-sulfobenzoic acid?
2,5-diamino-4-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 2,5-diamino-4-sulfobenzoic acid is sourced from PubChem (CID 22399010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).