1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate

C11H13N2O3S- — CID 7954379

IUPAC1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate
SMILESCC[C@@H](C)n1c(S(=O)(=O)[O-])nc2ccccc21
InChIInChI=1S/C11H14N2O3S/c1-3-8(2)13-10-7-5-4-6-9(10)12-11(13)17(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16)/p-1/t8-/m1/s1
InChIKeyYKFFZGDBXRTQIS-MRVPVSSYSA-M
MW253.30 g/mol
LogP1.91
Rot. Bonds3

About 1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate

1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate (PubChem CID 7954379) has the molecular formula C11H13N2O3S- and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate
PubChem CID7954379
Molecular FormulaC11H13N2O3S-
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate
SMILESCC[C@@H](C)n1c(S(=O)(=O)[O-])nc2ccccc21
InChIInChI=1S/C11H14N2O3S/c1-3-8(2)13-10-7-5-4-6-9(10)12-11(13)17(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16)/p-1/t8-/m1/s1
InChIKeyYKFFZGDBXRTQIS-MRVPVSSYSA-M
XLogP1.91
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.91
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-propan-2-ylbenzimidazole-2-sulfonate
CID 7853257
1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine
CID 64643418
sodium 1-methylbenzimidazole-2-sulfonate
CID 16637177
2-[1-[(2R)-butan-2-yl]benzimidazol-2-yl]ethanamine
CID 51970586
2-(chloromethyl)-1-(2-methylpentan-3-yl)benzimidazole
CID 55031992
1-ethyl-2-(tribromomethylsulfonyl)benzimidazole
CID 20741068
(2S)-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-1-ethylsulfonyl-N-methylpropan-2-amine
CID 95900557
3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate
CID 162460225
2-(2-pentan-3-ylbenzimidazol-1-yl)propanoic acid
CID 82144571
3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate
CID 7312520
1-(1-chloropropan-2-yl)-2-methylbenzimidazole
CID 21239359
1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole
CID 22200660

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate?
The IUPAC name of 1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate (CID 7954379) is 1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate.
What is the SMILES notation for 1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate?
The canonical SMILES for 1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate is CC[C@@H](C)n1c(S(=O)(=O)[O-])nc2ccccc21.
What is the InChIKey of 1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate?
The InChIKey is YKFFZGDBXRTQIS-MRVPVSSYSA-M. The full InChI is InChI=1S/C11H14N2O3S/c1-3-8(2)13-10-7-5-4-6-9(10)12-11(13)17(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16)/p-1/t8-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate?
1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate has a molecular weight of 253.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate is sourced from PubChem (CID 7954379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).