7-amino-3H-benzimidazole-5-sulfonic acid

C7H7N3O3S — CID 119093071

IUPAC7-amino-3H-benzimidazole-5-sulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc2[nH]cnc12
InChIInChI=1S/C7H7N3O3S/c8-5-1-4(14(11,12)13)2-6-7(5)10-3-9-6/h1-3H,8H2,(H,9,10)(H,11,12,13)
InChIKeyZCODOYCHFZQCJH-UHFFFAOYSA-N
MW213.22 g/mol
LogP0.39
Rot. Bonds1

About 7-amino-3H-benzimidazole-5-sulfonic acid

7-amino-3H-benzimidazole-5-sulfonic acid (PubChem CID 119093071) has the molecular formula C7H7N3O3S and a molecular weight of 213.22 g/mol. Its IUPAC name is 7-amino-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name7-amino-3H-benzimidazole-5-sulfonic acid
PubChem CID119093071
Molecular FormulaC7H7N3O3S
Molecular Weight213.22 g/mol
Exact Mass213.02
IUPAC Name7-amino-3H-benzimidazole-5-sulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc2[nH]cnc12
InChIInChI=1S/C7H7N3O3S/c8-5-1-4(14(11,12)13)2-6-7(5)10-3-9-6/h1-3H,8H2,(H,9,10)(H,11,12,13)
InChIKeyZCODOYCHFZQCJH-UHFFFAOYSA-N
XLogP0.39
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 50.39
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'}

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Related Compounds

sodium 6-sulfo-1H-benzimidazole-4-sulfonate
CID 141120653
7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid
CID 163755458
potassium;3H-benzimidazole-5-sulfonic acid;hydride
CID 173083213
sodium 3-amino-2-carboxy-5-sulfophenolate
CID 101305634
7-methylsulfanyl-3H-benzimidazole-5-sulfonyl chloride
CID 131440409
6-amino-1H-benzimidazole-4-carboxamide
CID 121232289
3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
CID 59668424
CID 159296954
CID 159296954
sodium;1H-benzimidazole-4-sulfonic acid;hydride
CID 173431906
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
CID 139977765
CID 131877005
CID 131877005

Frequently Asked Questions

What is the IUPAC name of 7-amino-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of 7-amino-3H-benzimidazole-5-sulfonic acid (CID 119093071) is 7-amino-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 7-amino-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 7-amino-3H-benzimidazole-5-sulfonic acid is Nc1cc(S(=O)(=O)O)cc2[nH]cnc12.
What is the InChIKey of 7-amino-3H-benzimidazole-5-sulfonic acid?
The InChIKey is ZCODOYCHFZQCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3S/c8-5-1-4(14(11,12)13)2-6-7(5)10-3-9-6/h1-3H,8H2,(H,9,10)(H,11,12,13).
What are the key properties of 7-amino-3H-benzimidazole-5-sulfonic acid?
7-amino-3H-benzimidazole-5-sulfonic acid has a molecular weight of 213.22 g/mol, XLogP of 0.39, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 119093071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).