1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one

C10H10ClFO3S — CID 168908215

IUPAC1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one
SMILESO=C(CCl)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C10H10ClFO3S/c11-7-9(13)5-6-16(14,15)10-3-1-8(12)2-4-10/h1-4H,5-7H2
InChIKeyPXOJVAHQOGGACD-UHFFFAOYSA-N
MW264.70 g/mol
LogP1.80
Rot. Bonds5

About 1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one

1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one (PubChem CID 168908215) has the molecular formula C10H10ClFO3S and a molecular weight of 264.70 g/mol. Its IUPAC name is 1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one.

Molecular Properties

Compound Name1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one
PubChem CID168908215
Molecular FormulaC10H10ClFO3S
Molecular Weight264.70 g/mol
Exact Mass264.00
IUPAC Name1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one
SMILESO=C(CCl)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C10H10ClFO3S/c11-7-9(13)5-6-16(14,15)10-3-1-8(12)2-4-10/h1-4H,5-7H2
InChIKeyPXOJVAHQOGGACD-UHFFFAOYSA-N
XLogP1.80
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.70
LogP ≤ 51.80
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-4-(4-fluorophenyl)sulfonylbutan-2-one?
The IUPAC name of 1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one (CID 168908215) is 1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one.
What is the SMILES notation for 1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one?
The canonical SMILES for 1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one is O=C(CCl)CCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one?
The InChIKey is PXOJVAHQOGGACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO3S/c11-7-9(13)5-6-16(14,15)10-3-1-8(12)2-4-10/h1-4H,5-7H2.
What are the key properties of 1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one?
1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one has a molecular weight of 264.70 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-fluorophenyl)sulfonylbutan-2-one is sourced from PubChem (CID 168908215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).