1-propan-2-ylbenzimidazole-2-sulfonate

C10H11N2O3S- — CID 7853257

IUPAC1-propan-2-ylbenzimidazole-2-sulfonate
SMILESCC(C)n1c(S(=O)(=O)[O-])nc2ccccc21
InChIInChI=1S/C10H12N2O3S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)/p-1
InChIKeyZSZNPVDVEUJQJS-UHFFFAOYSA-M
MW239.28 g/mol
LogP1.52
Rot. Bonds2

About 1-propan-2-ylbenzimidazole-2-sulfonate

1-propan-2-ylbenzimidazole-2-sulfonate (PubChem CID 7853257) has the molecular formula C10H11N2O3S- and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-propan-2-ylbenzimidazole-2-sulfonate.

Molecular Properties

Compound Name1-propan-2-ylbenzimidazole-2-sulfonate
PubChem CID7853257
Molecular FormulaC10H11N2O3S-
Molecular Weight239.28 g/mol
Exact Mass239.05
IUPAC Name1-propan-2-ylbenzimidazole-2-sulfonate
SMILESCC(C)n1c(S(=O)(=O)[O-])nc2ccccc21
InChIInChI=1S/C10H12N2O3S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)/p-1
InChIKeyZSZNPVDVEUJQJS-UHFFFAOYSA-M
XLogP1.52
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate
CID 7954379
sodium 1-methylbenzimidazole-2-sulfonate
CID 16637177
2-fluoro-1-propan-2-ylbenzimidazole
CID 141105255
2-(2-phenylethenyl)-1-propan-2-ylbenzimidazole
CID 3787775
(1R)-1-(1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 25315233
2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole
CID 93257413
1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine
CID 64643418
1-propan-2-yl-2-pyrrolidin-1-ylbenzimidazole
CID 10105231
2-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylbenzimidazole
CID 5293130
(1R)-1-(1-propan-2-ylbenzimidazol-2-yl)ethanamine;hydrochloride
CID 133143586
1-propan-2-yl-2-(trifluoromethyl)benzimidazole
CID 888592
4-(1-propan-2-ylbenzimidazol-2-yl)benzoic acid
CID 4915596

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylbenzimidazole-2-sulfonate?
The IUPAC name of 1-propan-2-ylbenzimidazole-2-sulfonate (CID 7853257) is 1-propan-2-ylbenzimidazole-2-sulfonate.
What is the SMILES notation for 1-propan-2-ylbenzimidazole-2-sulfonate?
The canonical SMILES for 1-propan-2-ylbenzimidazole-2-sulfonate is CC(C)n1c(S(=O)(=O)[O-])nc2ccccc21.
What is the InChIKey of 1-propan-2-ylbenzimidazole-2-sulfonate?
The InChIKey is ZSZNPVDVEUJQJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N2O3S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)/p-1.
What are the key properties of 1-propan-2-ylbenzimidazole-2-sulfonate?
1-propan-2-ylbenzimidazole-2-sulfonate has a molecular weight of 239.28 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylbenzimidazole-2-sulfonate is sourced from PubChem (CID 7853257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).