(1-methylbenzimidazol-5-yl) propane-2-sulfonate

C11H14N2O3S — CID 90538357

IUPAC(1-methylbenzimidazol-5-yl) propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C11H14N2O3S/c1-8(2)17(14,15)16-9-4-5-11-10(6-9)12-7-13(11)3/h4-8H,1-3H3
InChIKeyVWTVEIKZRMGTOD-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.69
Rot. Bonds3

About (1-methylbenzimidazol-5-yl) propane-2-sulfonate

(1-methylbenzimidazol-5-yl) propane-2-sulfonate (PubChem CID 90538357) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) propane-2-sulfonate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) propane-2-sulfonate
PubChem CID90538357
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(1-methylbenzimidazol-5-yl) propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C11H14N2O3S/c1-8(2)17(14,15)16-9-4-5-11-10(6-9)12-7-13(11)3/h4-8H,1-3H3
InChIKeyVWTVEIKZRMGTOD-UHFFFAOYSA-N
XLogP1.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl) propane-2-sulfonate?
The IUPAC name of (1-methylbenzimidazol-5-yl) propane-2-sulfonate (CID 90538357) is (1-methylbenzimidazol-5-yl) propane-2-sulfonate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) propane-2-sulfonate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) propane-2-sulfonate is CC(C)S(=O)(=O)Oc1ccc2c(c1)ncn2C.
What is the InChIKey of (1-methylbenzimidazol-5-yl) propane-2-sulfonate?
The InChIKey is VWTVEIKZRMGTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-8(2)17(14,15)16-9-4-5-11-10(6-9)12-7-13(11)3/h4-8H,1-3H3.
What are the key properties of (1-methylbenzimidazol-5-yl) propane-2-sulfonate?
(1-methylbenzimidazol-5-yl) propane-2-sulfonate has a molecular weight of 254.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl) propane-2-sulfonate is sourced from PubChem (CID 90538357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).