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

C9H9ClO4S — CID 87403648

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C9H9ClO4S/c1-15(12,13)14-6-9(11)7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
InChIKeyYAQQBJRCCDQQLB-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.50
Rot. Bonds4

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

[2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate (PubChem CID 87403648) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate
PubChem CID87403648
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C9H9ClO4S/c1-15(12,13)14-6-9(11)7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
InChIKeyYAQQBJRCCDQQLB-UHFFFAOYSA-N
XLogP1.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.50
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

[2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate
CID 11459156
methyl 2-[2-(2-methylsulfonyloxyacetyl)phenyl]acetate
CID 11312187
[2-[2-[formyl(methyl)amino]phenyl]-2-oxoethyl] methanesulfonate
CID 88517179
[2-(4-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 71560088
3-(2-chlorophenyl)-3-oxopropanoyl chloride
CID 175437558
1-(2-chlorophenyl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 43411968
1-(2-chlorophenyl)-2-phosphanylethanone
CID 144986578
2-(4-tert-butylphenoxy)-1-(2-chlorophenyl)ethanone
CID 43412130
2-[(R)-amino(sulfanyl)methoxy]-1-(2-chlorophenyl)ethanone
CID 124638946
1-(2-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63004712
[2-(2-chlorophenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 2066331
1-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974035

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate (CID 87403648) is [2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate is CS(=O)(=O)OCC(=O)c1ccccc1Cl.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate?
The InChIKey is YAQQBJRCCDQQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-15(12,13)14-6-9(11)7-4-2-3-5-8(7)10/h2-5H,6H2,1H3.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate?
[2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate has a molecular weight of 248.69 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 87403648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).