(1-methylbenzimidazol-5-yl) cyclohexanesulfonate

C14H18N2O3S — CID 90538373

IUPAC(1-methylbenzimidazol-5-yl) cyclohexanesulfonate
SMILESCn1cnc2cc(OS(=O)(=O)C3CCCCC3)ccc21
InChIInChI=1S/C14H18N2O3S/c1-16-10-15-13-9-11(7-8-14(13)16)19-20(17,18)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
InChIKeyOTWKQPUKSWXSSF-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.61
Rot. Bonds3

About (1-methylbenzimidazol-5-yl) cyclohexanesulfonate

(1-methylbenzimidazol-5-yl) cyclohexanesulfonate (PubChem CID 90538373) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) cyclohexanesulfonate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) cyclohexanesulfonate
PubChem CID90538373
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(1-methylbenzimidazol-5-yl) cyclohexanesulfonate
SMILESCn1cnc2cc(OS(=O)(=O)C3CCCCC3)ccc21
InChIInChI=1S/C14H18N2O3S/c1-16-10-15-13-9-11(7-8-14(13)16)19-20(17,18)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
InChIKeyOTWKQPUKSWXSSF-UHFFFAOYSA-N
XLogP2.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.61
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) cyclohexanesulfonate?
The IUPAC name of (1-methylbenzimidazol-5-yl) cyclohexanesulfonate (CID 90538373) is (1-methylbenzimidazol-5-yl) cyclohexanesulfonate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) cyclohexanesulfonate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) cyclohexanesulfonate is Cn1cnc2cc(OS(=O)(=O)C3CCCCC3)ccc21.
What is the InChIKey of (1-methylbenzimidazol-5-yl) cyclohexanesulfonate?
The InChIKey is OTWKQPUKSWXSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-16-10-15-13-9-11(7-8-14(13)16)19-20(17,18)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3.
What are the key properties of (1-methylbenzimidazol-5-yl) cyclohexanesulfonate?
(1-methylbenzimidazol-5-yl) cyclohexanesulfonate has a molecular weight of 294.38 g/mol, XLogP of 2.61, 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) cyclohexanesulfonate is sourced from PubChem (CID 90538373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).