2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid

C8H7N3O4S — CID 138745875

IUPAC2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid
SMILESO=NCc1nc2ccc(S(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C8H7N3O4S/c12-9-4-8-10-6-2-1-5(16(13,14)15)3-7(6)11-8/h1-3H,4H2,(H,10,11)(H,13,14,15)
InChIKeyQFRIRHTWYBHXQM-UHFFFAOYSA-N
MW241.23 g/mol
LogP1.08
Rot. Bonds3

About 2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid

2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid (PubChem CID 138745875) has the molecular formula C8H7N3O4S and a molecular weight of 241.23 g/mol. Its IUPAC name is 2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid
PubChem CID138745875
Molecular FormulaC8H7N3O4S
Molecular Weight241.23 g/mol
Exact Mass241.02
IUPAC Name2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid
SMILESO=NCc1nc2ccc(S(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C8H7N3O4S/c12-9-4-8-10-6-2-1-5(16(13,14)15)3-7(6)11-8/h1-3H,4H2,(H,10,11)(H,13,14,15)
InChIKeyQFRIRHTWYBHXQM-UHFFFAOYSA-N
XLogP1.08
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
CID 43829262
[6-[[2-(hydroxymethyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]methanol
CID 1080107
sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride
CID 173408030
2-ethyl-6-[(2-ethyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 139799496
2-(aminomethyl)-3H-benzimidazole-5-sulfonate
CID 153436267
2-ethyl-3H-benzimidazole-5-sulfonamide
CID 60649079
2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid
CID 11374789
2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
CID 145332196
[2-(6-sulfo-1H-benzimidazol-2-yl)-3H-benzimidazol-5-yl] sulfite
CID 20663686
3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate
CID 2117488
dipotassium;2-(3-sulfonatopropyl)-3H-benzimidazole-5-sulfonate
CID 160933616
2-methyl-1-(6-methylsulfonyl-1H-benzimidazol-2-yl)propan-2-amine
CID 64671829

Frequently Asked Questions

What is the IUPAC name of 2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of 2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid (CID 138745875) is 2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid is O=NCc1nc2ccc(S(=O)(=O)O)cc2[nH]1.
What is the InChIKey of 2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid?
The InChIKey is QFRIRHTWYBHXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O4S/c12-9-4-8-10-6-2-1-5(16(13,14)15)3-7(6)11-8/h1-3H,4H2,(H,10,11)(H,13,14,15).
What are the key properties of 2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid?
2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid has a molecular weight of 241.23 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitrosomethyl)-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 138745875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).