[2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate

C11H14O4S — CID 11459156

IUPAC[2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate
SMILESCCc1ccccc1C(=O)COS(C)(=O)=O
InChIInChI=1S/C11H14O4S/c1-3-9-6-4-5-7-10(9)11(12)8-15-16(2,13)14/h4-7H,3,8H2,1-2H3
InChIKeyWOKVOXVNCBXFSU-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.41
Rot. Bonds5

About [2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate

[2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate (PubChem CID 11459156) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is [2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate
PubChem CID11459156
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name[2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate
SMILESCCc1ccccc1C(=O)COS(C)(=O)=O
InChIInChI=1S/C11H14O4S/c1-3-9-6-4-5-7-10(9)11(12)8-15-16(2,13)14/h4-7H,3,8H2,1-2H3
InChIKeyWOKVOXVNCBXFSU-UHFFFAOYSA-N
XLogP1.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate
CID 11312187
[2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 87403648
[2-[2-[formyl(methyl)amino]phenyl]-2-oxoethyl] methanesulfonate
CID 88517179
1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone
CID 155317146
1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one
CID 114974508
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid
CID 146004427
2-(methylsulfonylmethyl)benzoyl chloride
CID 154112793
1-(2-ethylphenyl)pentan-1-one;pentane
CID 142147591
[2-(furan-2-yl)-2-oxoethyl] methanesulfonate
CID 14292729
2-ethylbenzoic acid;tungsten
CID 23518478
methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate
CID 122573177

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate?
The IUPAC name of [2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate (CID 11459156) is [2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate.
What is the SMILES notation for [2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate?
The canonical SMILES for [2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate is CCc1ccccc1C(=O)COS(C)(=O)=O.
What is the InChIKey of [2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate?
The InChIKey is WOKVOXVNCBXFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-3-9-6-4-5-7-10(9)11(12)8-15-16(2,13)14/h4-7H,3,8H2,1-2H3.
What are the key properties of [2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate?
[2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 11459156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).