1-(2-sulfoethyl)benzimidazole-5-sulfonic acid

C9H10N2O6S2 — CID 154057562

IUPAC1-(2-sulfoethyl)benzimidazole-5-sulfonic acid
SMILESO=S(=O)(O)CCn1cnc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C9H10N2O6S2/c12-18(13,14)4-3-11-6-10-8-5-7(19(15,16)17)1-2-9(8)11/h1-2,5-6H,3-4H2,(H,12,13,14)(H,15,16,17)
InChIKeyHEPNHDYEQAMBCA-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.17
Rot. Bonds4

About 1-(2-sulfoethyl)benzimidazole-5-sulfonic acid

1-(2-sulfoethyl)benzimidazole-5-sulfonic acid (PubChem CID 154057562) has the molecular formula C9H10N2O6S2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-(2-sulfoethyl)benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name1-(2-sulfoethyl)benzimidazole-5-sulfonic acid
PubChem CID154057562
Molecular FormulaC9H10N2O6S2
Molecular Weight306.32 g/mol
Exact Mass306.00
IUPAC Name1-(2-sulfoethyl)benzimidazole-5-sulfonic acid
SMILESO=S(=O)(O)CCn1cnc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C9H10N2O6S2/c12-18(13,14)4-3-11-6-10-8-5-7(19(15,16)17)1-2-9(8)11/h1-2,5-6H,3-4H2,(H,12,13,14)(H,15,16,17)
InChIKeyHEPNHDYEQAMBCA-UHFFFAOYSA-N
XLogP0.17
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(methylsulfamoyl)ethyl]benzimidazole-5-carboxylic acid
CID 106339626
1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole
CID 22903244
6-(benzimidazol-1-yl)hexane-1-sulfonic acid
CID 18415223
2-(benzimidazol-1-yl)ethanesulfonyl fluoride
CID 4107358
2-(1-methylbenzimidazol-5-yl)sulfonylethanamine
CID 116853429
1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid
CID 106339604
N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide
CID 53064146
1-(3-aminopropyl)benzimidazole-5-carboxylic acid
CID 83413091
3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 50777025
N-(4-acetylphenyl)-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide
CID 53064107
3-bromoquinoxaline-6-sulfonic acid;hydrobromide
CID 88784488
N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064017

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfoethyl)benzimidazole-5-sulfonic acid?
The IUPAC name of 1-(2-sulfoethyl)benzimidazole-5-sulfonic acid (CID 154057562) is 1-(2-sulfoethyl)benzimidazole-5-sulfonic acid.
What is the SMILES notation for 1-(2-sulfoethyl)benzimidazole-5-sulfonic acid?
The canonical SMILES for 1-(2-sulfoethyl)benzimidazole-5-sulfonic acid is O=S(=O)(O)CCn1cnc2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 1-(2-sulfoethyl)benzimidazole-5-sulfonic acid?
The InChIKey is HEPNHDYEQAMBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6S2/c12-18(13,14)4-3-11-6-10-8-5-7(19(15,16)17)1-2-9(8)11/h1-2,5-6H,3-4H2,(H,12,13,14)(H,15,16,17).
What are the key properties of 1-(2-sulfoethyl)benzimidazole-5-sulfonic acid?
1-(2-sulfoethyl)benzimidazole-5-sulfonic acid has a molecular weight of 306.32 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfoethyl)benzimidazole-5-sulfonic acid is sourced from PubChem (CID 154057562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).