[2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate

C9H9FO4S — CID 87403571

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C9H9FO4S/c1-15(12,13)14-6-9(11)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKeyRZVJDZPRVSMCDZ-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.98
Rot. Bonds4

About [2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate

[2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate (PubChem CID 87403571) has the molecular formula C9H9FO4S and a molecular weight of 232.23 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate
PubChem CID87403571
Molecular FormulaC9H9FO4S
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C9H9FO4S/c1-15(12,13)14-6-9(11)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKeyRZVJDZPRVSMCDZ-UHFFFAOYSA-N
XLogP0.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.98
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-Methoxy-1-phenylethanone
CID 77698
Ethyl 2-(4-fluorophenyl)-2-oxoacetate
CID 10856390
1-(4-Fluorophenyl)-2-hydroxyethanone
CID 2810715
1-(3-Fluorophenyl)-2-hydroxyethanone
CID 18679602
1-(2-Fluorophenyl)-2-methoxyethan-1-one
CID 43799529
(1,4-Dioxonaphthalen-2-yl) methanesulfonate
CID 164614367
2-Ethoxy-1-phenylethan-1-one
CID 139841
(2S)-1-(4-fluorophenyl)-2-hydroxypropan-1-one
CID 9793940
(2S)-1-(3,5-difluorophenyl)-2-hydroxypropan-1-one
CID 9815452
(2S)-2'-fluoro-2-hydroxypropiophenone
CID 10154224
(Difluoromethoxy)acetophenone
CID 17995907
1-(2-Fluorophenyl)-2-hydroxypropan-1-one
CID 22624525

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate (CID 87403571) is [2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate is CS(=O)(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate?
The InChIKey is RZVJDZPRVSMCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4S/c1-15(12,13)14-6-9(11)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate?
[2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate has a molecular weight of 232.23 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 87403571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).