3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate

C11H13ClN2O4S — CID 21424816

IUPAC3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCn1c(=O)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C11H13ClN2O4S/c1-19(16,17)18-6-2-5-14-10-4-3-8(12)7-9(10)13-11(14)15/h3-4,7H,2,5-6H2,1H3,(H,13,15)
InChIKeyBNMYYYIQZWKKST-UHFFFAOYSA-N
MW304.75 g/mol
LogP1.35
Rot. Bonds5

About 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate

3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate (PubChem CID 21424816) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.75 g/mol. Its IUPAC name is 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate
PubChem CID21424816
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.75 g/mol
Exact Mass304.03
IUPAC Name3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCn1c(=O)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C11H13ClN2O4S/c1-19(16,17)18-6-2-5-14-10-4-3-8(12)7-9(10)13-11(14)15/h3-4,7H,2,5-6H2,1H3,(H,13,15)
InChIKeyBNMYYYIQZWKKST-UHFFFAOYSA-N
XLogP1.35
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate?
The IUPAC name of 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate (CID 21424816) is 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate?
The canonical SMILES for 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate is CS(=O)(=O)OCCCn1c(=O)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate?
The InChIKey is BNMYYYIQZWKKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-19(16,17)18-6-2-5-14-10-4-3-8(12)7-9(10)13-11(14)15/h3-4,7H,2,5-6H2,1H3,(H,13,15).
What are the key properties of 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate?
3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate has a molecular weight of 304.75 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl methanesulfonate is sourced from PubChem (CID 21424816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).