methanesulfonic acid;1-(1-phenylethyl)imidazole

C12H16N2O3S — CID 174969600

IUPACmethanesulfonic acid;1-(1-phenylethyl)imidazole
SMILESCC(c1ccccc1)n1ccnc1.CS(=O)(=O)O
InChIInChI=1S/C11H12N2.CH4O3S/c1-10(13-8-7-12-9-13)11-5-3-2-4-6-11;1-5(2,3)4/h2-10H,1H3;1H3,(H,2,3,4)
InChIKeyJWKJFNZBYDZPHN-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.00
Rot. Bonds2

About methanesulfonic acid;1-(1-phenylethyl)imidazole

methanesulfonic acid;1-(1-phenylethyl)imidazole (PubChem CID 174969600) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methanesulfonic acid;1-(1-phenylethyl)imidazole.

Molecular Properties

Compound Namemethanesulfonic acid;1-(1-phenylethyl)imidazole
PubChem CID174969600
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethanesulfonic acid;1-(1-phenylethyl)imidazole
SMILESCC(c1ccccc1)n1ccnc1.CS(=O)(=O)O
InChIInChI=1S/C11H12N2.CH4O3S/c1-10(13-8-7-12-9-13)11-5-3-2-4-6-11;1-5(2,3)4/h2-10H,1H3;1H3,(H,2,3,4)
InChIKeyJWKJFNZBYDZPHN-UHFFFAOYSA-N
XLogP2.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methanesulfonic acid;1-(1-phenylethyl)imidazole?
The IUPAC name of methanesulfonic acid;1-(1-phenylethyl)imidazole (CID 174969600) is methanesulfonic acid;1-(1-phenylethyl)imidazole.
What is the SMILES notation for methanesulfonic acid;1-(1-phenylethyl)imidazole?
The canonical SMILES for methanesulfonic acid;1-(1-phenylethyl)imidazole is CC(c1ccccc1)n1ccnc1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1-(1-phenylethyl)imidazole?
The InChIKey is JWKJFNZBYDZPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.CH4O3S/c1-10(13-8-7-12-9-13)11-5-3-2-4-6-11;1-5(2,3)4/h2-10H,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-(1-phenylethyl)imidazole?
methanesulfonic acid;1-(1-phenylethyl)imidazole has a molecular weight of 268.34 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-(1-phenylethyl)imidazole is sourced from PubChem (CID 174969600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).