1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one

C11H12ClFO3S — CID 102865647

IUPAC1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one
SMILESCC(C(=O)Cc1cccc(Cl)c1F)S(C)(=O)=O
InChIInChI=1S/C11H12ClFO3S/c1-7(17(2,15)16)10(14)6-8-4-3-5-9(12)11(8)13/h3-5,7H,6H2,1-2H3
InChIKeyDEEVLMQYWMWTAM-UHFFFAOYSA-N
MW278.73 g/mol
LogP2.02
Rot. Bonds4

About 1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one

1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one (PubChem CID 102865647) has the molecular formula C11H12ClFO3S and a molecular weight of 278.73 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one
PubChem CID102865647
Molecular FormulaC11H12ClFO3S
Molecular Weight278.73 g/mol
Exact Mass278.02
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one
SMILESCC(C(=O)Cc1cccc(Cl)c1F)S(C)(=O)=O
InChIInChI=1S/C11H12ClFO3S/c1-7(17(2,15)16)10(14)6-8-4-3-5-9(12)11(8)13/h3-5,7H,6H2,1-2H3
InChIKeyDEEVLMQYWMWTAM-UHFFFAOYSA-N
XLogP2.02
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 82801918
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tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate
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2-(3-chloro-2-fluorophenyl)acetamide
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3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
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1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 82803053
4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one
CID 102865298
5-amino-1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-one
CID 102865240
2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519621
1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one
CID 102865728
1-(3-chloro-2-fluorophenyl)-3-methylsulfonylpropan-2-amine
CID 102867071
1-(3-chloro-2-fluorophenyl)butane-2,3-diol
CID 103452798

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one (CID 102865647) is 1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one is CC(C(=O)Cc1cccc(Cl)c1F)S(C)(=O)=O.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one?
The InChIKey is DEEVLMQYWMWTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3S/c1-7(17(2,15)16)10(14)6-8-4-3-5-9(12)11(8)13/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one?
1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one has a molecular weight of 278.73 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one is sourced from PubChem (CID 102865647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).