4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one

C13H17FO3S — CID 114974623

IUPAC4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1cccc(C)c1F
InChIInChI=1S/C13H17FO3S/c1-3-18(16,17)9-5-8-12(15)11-7-4-6-10(2)13(11)14/h4,6-7H,3,5,8-9H2,1-2H3
InChIKeySBEGLRILXOTPTE-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.53
Rot. Bonds6

About 4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one

4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one (PubChem CID 114974623) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one
PubChem CID114974623
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1cccc(C)c1F
InChIInChI=1S/C13H17FO3S/c1-3-18(16,17)9-5-8-12(15)11-7-4-6-10(2)13(11)14/h4,6-7H,3,5,8-9H2,1-2H3
InChIKeySBEGLRILXOTPTE-UHFFFAOYSA-N
XLogP2.53
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one
CID 114974508
1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one
CID 81478035
1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 65098055
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613249
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one
CID 114963769
4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one
CID 65098160
1-(2-methylphenyl)undecan-1-one
CID 63409592
N,N-diethyl-2-fluoro-3-methylbenzamide
CID 80718588
1-(2-methylphenyl)nonan-1-one
CID 63409672
4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
CID 114974581

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one (CID 114974623) is 4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one is CCS(=O)(=O)CCCC(=O)c1cccc(C)c1F.
What is the InChIKey of 4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one?
The InChIKey is SBEGLRILXOTPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-3-18(16,17)9-5-8-12(15)11-7-4-6-10(2)13(11)14/h4,6-7H,3,5,8-9H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one?
4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one has a molecular weight of 272.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one is sourced from PubChem (CID 114974623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).