3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate

C11H13N2O5S2- — CID 162460225

IUPAC3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate
SMILESCS(=O)(=O)c1nc2ccccc2n1CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H14N2O5S2/c1-19(14,15)11-12-9-5-2-3-6-10(9)13(11)7-4-8-20(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H,16,17,18)/p-1
InChIKeyGPTLCGZCJQXDAA-UHFFFAOYSA-M
MW317.37 g/mol
LogP0.38
Rot. Bonds5

About 3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate

3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate (PubChem CID 162460225) has the molecular formula C11H13N2O5S2- and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate
PubChem CID162460225
Molecular FormulaC11H13N2O5S2-
Molecular Weight317.37 g/mol
Exact Mass317.03
IUPAC Name3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate
SMILESCS(=O)(=O)c1nc2ccccc2n1CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H14N2O5S2/c1-19(14,15)11-12-9-5-2-3-6-10(9)13(11)7-4-8-20(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H,16,17,18)/p-1
InChIKeyGPTLCGZCJQXDAA-UHFFFAOYSA-M
XLogP0.38
TPSA109.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylsulfonylbenzimidazol-1-yl)butan-2-one
CID 30906910
2-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 79760730
1-(3-ethylsulfonylpropyl)-2-methylbenzimidazole
CID 79762327
4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate
CID 102313711
1-[(3-chlorophenyl)methyl]-2-methylsulfonylbenzimidazole
CID 16799897
1-(3-ethylsulfonylpropyl)-2-propylbenzimidazole
CID 116626944
sodium 1-methylbenzimidazole-2-sulfonate
CID 16637177
1-[2-(2-methylsulfonylbenzimidazol-1-yl)ethyl]pyrazole-4-carbonitrile
CID 56805996
1-ethyl-2-(tribromomethylsulfonyl)benzimidazole
CID 20741068
2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 154760702
2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole
CID 51087772
1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
CID 26550314

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate (CID 162460225) is 3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate is CS(=O)(=O)c1nc2ccccc2n1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate?
The InChIKey is GPTLCGZCJQXDAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N2O5S2/c1-19(14,15)11-12-9-5-2-3-6-10(9)13(11)7-4-8-20(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H,16,17,18)/p-1.
What are the key properties of 3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate?
3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate has a molecular weight of 317.37 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate is sourced from PubChem (CID 162460225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).