[4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate

C15H14N2O4S — CID 13282052

IUPAC[4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)ccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C15H14N2O4S/c1-20-14-9-10(21-22(2,18)19)7-8-11(14)15-16-12-5-3-4-6-13(12)17-15/h3-9H,1-2H3,(H,16,17)
InChIKeyJUVVAZXKIAWDFS-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.58
Rot. Bonds4

About [4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate

[4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate (PubChem CID 13282052) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate
PubChem CID13282052
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name[4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)ccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C15H14N2O4S/c1-20-14-9-10(21-22(2,18)19)7-8-11(14)15-16-12-5-3-4-6-13(12)17-15/h3-9H,1-2H3,(H,16,17)
InChIKeyJUVVAZXKIAWDFS-UHFFFAOYSA-N
XLogP2.58
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
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 [4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate?
The IUPAC name of [4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate (CID 13282052) is [4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate is COc1cc(OS(C)(=O)=O)ccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate?
The InChIKey is JUVVAZXKIAWDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-20-14-9-10(21-22(2,18)19)7-8-11(14)15-16-12-5-3-4-6-13(12)17-15/h3-9H,1-2H3,(H,16,17).
What are the key properties of [4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate?
[4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate has a molecular weight of 318.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)-3-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 13282052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).