[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate

C12H14N2O5S2 — CID 10806320

IUPAC[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate
SMILESCc1ccc(S(=O)(=O)n2cnc(COS(C)(=O)=O)c2)cc1
InChIInChI=1S/C12H14N2O5S2/c1-10-3-5-12(6-4-10)21(17,18)14-7-11(13-9-14)8-19-20(2,15)16/h3-7,9H,8H2,1-2H3
InChIKeyGVMBDHXWSMRLNC-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.90
Rot. Bonds5

About [1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate

[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate (PubChem CID 10806320) has the molecular formula C12H14N2O5S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate
PubChem CID10806320
Molecular FormulaC12H14N2O5S2
Molecular Weight330.39 g/mol
Exact Mass330.03
IUPAC Name[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate
SMILESCc1ccc(S(=O)(=O)n2cnc(COS(C)(=O)=O)c2)cc1
InChIInChI=1S/C12H14N2O5S2/c1-10-3-5-12(6-4-10)21(17,18)14-7-11(13-9-14)8-19-20(2,15)16/h3-7,9H,8H2,1-2H3
InChIKeyGVMBDHXWSMRLNC-UHFFFAOYSA-N
XLogP0.90
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate?
The IUPAC name of [1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate (CID 10806320) is [1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate is Cc1ccc(S(=O)(=O)n2cnc(COS(C)(=O)=O)c2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate?
The InChIKey is GVMBDHXWSMRLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S2/c1-10-3-5-12(6-4-10)21(17,18)14-7-11(13-9-14)8-19-20(2,15)16/h3-7,9H,8H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate?
[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate has a molecular weight of 330.39 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 10806320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).