3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one

C10H10ClFO3S — CID 64635197

IUPAC3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one
SMILESCC(=O)C(C)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFO3S/c1-6(13)7(2)16(14,15)8-3-4-10(12)9(11)5-8/h3-5,7H,1-2H3
InChIKeyCWPQAUKJFRUGBK-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.23
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one

3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one (PubChem CID 64635197) has the molecular formula C10H10ClFO3S and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one
PubChem CID64635197
Molecular FormulaC10H10ClFO3S
Molecular Weight264.71 g/mol
Exact Mass264.00
IUPAC Name3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one
SMILESCC(=O)C(C)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFO3S/c1-6(13)7(2)16(14,15)8-3-4-10(12)9(11)5-8/h3-5,7H,1-2H3
InChIKeyCWPQAUKJFRUGBK-UHFFFAOYSA-N
XLogP2.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one (CID 64635197) is 3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one is CC(=O)C(C)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one?
The InChIKey is CWPQAUKJFRUGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO3S/c1-6(13)7(2)16(14,15)8-3-4-10(12)9(11)5-8/h3-5,7H,1-2H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one?
3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one has a molecular weight of 264.71 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)sulfonylbutan-2-one is sourced from PubChem (CID 64635197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).