6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one

C12H14ClFO3S — CID 64635955

IUPAC6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one
SMILESCC(=O)CCCCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFO3S/c1-9(15)4-2-3-7-18(16,17)10-5-6-12(14)11(13)8-10/h5-6,8H,2-4,7H2,1H3
InChIKeyJVMIGDLLQSGKKF-UHFFFAOYSA-N
MW292.76 g/mol
LogP3.01
Rot. Bonds6

About 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one

6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one (PubChem CID 64635955) has the molecular formula C12H14ClFO3S and a molecular weight of 292.76 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one
PubChem CID64635955
Molecular FormulaC12H14ClFO3S
Molecular Weight292.76 g/mol
Exact Mass292.03
IUPAC Name6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one
SMILESCC(=O)CCCCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFO3S/c1-9(15)4-2-3-7-18(16,17)10-5-6-12(14)11(13)8-10/h5-6,8H,2-4,7H2,1H3
InChIKeyJVMIGDLLQSGKKF-UHFFFAOYSA-N
XLogP3.01
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one (CID 64635955) is 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one is CC(=O)CCCCS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one?
The InChIKey is JVMIGDLLQSGKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3S/c1-9(15)4-2-3-7-18(16,17)10-5-6-12(14)11(13)8-10/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one?
6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one has a molecular weight of 292.76 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)sulfonylhexan-2-one is sourced from PubChem (CID 64635955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).