[(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate

C15H13ClN2O4S — CID 139609477

IUPAC[(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate
SMILESCc1ccc(C(OS(=O)(=O)O)n2cnc3cc(Cl)ccc32)cc1
InChIInChI=1S/C15H13ClN2O4S/c1-10-2-4-11(5-3-10)15(22-23(19,20)21)18-9-17-13-8-12(16)6-7-14(13)18/h2-9,15H,1H3,(H,19,20,21)
InChIKeyANVJEQFWPCQAHF-UHFFFAOYSA-N
MW352.80 g/mol
LogP3.36
Rot. Bonds4

About [(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate

[(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate (PubChem CID 139609477) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is [(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate.

Molecular Properties

Compound Name[(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate
PubChem CID139609477
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name[(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate
SMILESCc1ccc(C(OS(=O)(=O)O)n2cnc3cc(Cl)ccc32)cc1
InChIInChI=1S/C15H13ClN2O4S/c1-10-2-4-11(5-3-10)15(22-23(19,20)21)18-9-17-13-8-12(16)6-7-14(13)18/h2-9,15H,1H3,(H,19,20,21)
InChIKeyANVJEQFWPCQAHF-UHFFFAOYSA-N
XLogP3.36
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate?
The IUPAC name of [(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate (CID 139609477) is [(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate.
What is the SMILES notation for [(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate?
The canonical SMILES for [(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate is Cc1ccc(C(OS(=O)(=O)O)n2cnc3cc(Cl)ccc32)cc1.
What is the InChIKey of [(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate?
The InChIKey is ANVJEQFWPCQAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c1-10-2-4-11(5-3-10)15(22-23(19,20)21)18-9-17-13-8-12(16)6-7-14(13)18/h2-9,15H,1H3,(H,19,20,21).
What are the key properties of [(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate?
[(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate has a molecular weight of 352.80 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chlorobenzimidazol-1-yl)-(4-methylphenyl)methyl] hydrogen sulfate is sourced from PubChem (CID 139609477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).