3-amino-5-sulfamoyl-4-sulfanylbenzoic acid

C7H8N2O4S2 — CID 21497817

IUPAC3-amino-5-sulfamoyl-4-sulfanylbenzoic acid
SMILESNc1cc(C(=O)O)cc(S(N)(=O)=O)c1S
InChIInChI=1S/C7H8N2O4S2/c8-4-1-3(7(10)11)2-5(6(4)14)15(9,12)13/h1-2,14H,8H2,(H,10,11)(H2,9,12,13)
InChIKeyNTUGPTGIXOKARH-UHFFFAOYSA-N
MW248.28 g/mol
LogP-0.10
Rot. Bonds2

About 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid

3-amino-5-sulfamoyl-4-sulfanylbenzoic acid (PubChem CID 21497817) has the molecular formula C7H8N2O4S2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-amino-5-sulfamoyl-4-sulfanylbenzoic acid
PubChem CID21497817
Molecular FormulaC7H8N2O4S2
Molecular Weight248.28 g/mol
Exact Mass247.99
IUPAC Name3-amino-5-sulfamoyl-4-sulfanylbenzoic acid
SMILESNc1cc(C(=O)O)cc(S(N)(=O)=O)c1S
InChIInChI=1S/C7H8N2O4S2/c8-4-1-3(7(10)11)2-5(6(4)14)15(9,12)13/h1-2,14H,8H2,(H,10,11)(H2,9,12,13)
InChIKeyNTUGPTGIXOKARH-UHFFFAOYSA-N
XLogP-0.10
TPSA123.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid?
The IUPAC name of 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid (CID 21497817) is 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid.
What is the SMILES notation for 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid?
The canonical SMILES for 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid is Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1S.
What is the InChIKey of 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid?
The InChIKey is NTUGPTGIXOKARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S2/c8-4-1-3(7(10)11)2-5(6(4)14)15(9,12)13/h1-2,14H,8H2,(H,10,11)(H2,9,12,13).
What are the key properties of 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid?
3-amino-5-sulfamoyl-4-sulfanylbenzoic acid has a molecular weight of 248.28 g/mol, XLogP of -0.10, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-sulfamoyl-4-sulfanylbenzoic acid is sourced from PubChem (CID 21497817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).