1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one

C10H10ClFO3S — CID 81242438

IUPAC1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one
SMILESCS(=O)(=O)CC(=O)C(Cl)c1ccc(F)cc1
InChIInChI=1S/C10H10ClFO3S/c1-16(14,15)6-9(13)10(11)7-2-4-8(12)5-3-7/h2-5,10H,6H2,1H3
InChIKeyBFRXPWBUGIIHCU-UHFFFAOYSA-N
MW264.71 g/mol
LogP1.72
Rot. Bonds4

About 1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one

1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one (PubChem CID 81242438) has the molecular formula C10H10ClFO3S and a molecular weight of 264.71 g/mol. Its IUPAC name is 1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one
PubChem CID81242438
Molecular FormulaC10H10ClFO3S
Molecular Weight264.71 g/mol
Exact Mass264.00
IUPAC Name1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one
SMILESCS(=O)(=O)CC(=O)C(Cl)c1ccc(F)cc1
InChIInChI=1S/C10H10ClFO3S/c1-16(14,15)6-9(13)10(11)7-2-4-8(12)5-3-7/h2-5,10H,6H2,1H3
InChIKeyBFRXPWBUGIIHCU-UHFFFAOYSA-N
XLogP1.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one?
The IUPAC name of 1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one (CID 81242438) is 1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one.
What is the SMILES notation for 1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one?
The canonical SMILES for 1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one is CS(=O)(=O)CC(=O)C(Cl)c1ccc(F)cc1.
What is the InChIKey of 1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one?
The InChIKey is BFRXPWBUGIIHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO3S/c1-16(14,15)6-9(13)10(11)7-2-4-8(12)5-3-7/h2-5,10H,6H2,1H3.
What are the key properties of 1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one?
1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one has a molecular weight of 264.71 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(4-fluorophenyl)-3-methylsulfonylpropan-2-one is sourced from PubChem (CID 81242438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).