6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one

C13H17FO4S — CID 23531606

IUPAC6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
SMILESCOC(CCS(=O)(=O)c1cccc(F)c1)CC(C)=O
InChIInChI=1S/C13H17FO4S/c1-10(15)8-12(18-2)6-7-19(16,17)13-5-3-4-11(14)9-13/h3-5,9,12H,6-8H2,1-2H3
InChIKeyUDKDSGWVVWXAHT-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.98
Rot. Bonds7

About 6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one

6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one (PubChem CID 23531606) has the molecular formula C13H17FO4S and a molecular weight of 288.34 g/mol. Its IUPAC name is 6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
PubChem CID23531606
Molecular FormulaC13H17FO4S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one
SMILESCOC(CCS(=O)(=O)c1cccc(F)c1)CC(C)=O
InChIInChI=1S/C13H17FO4S/c1-10(15)8-12(18-2)6-7-19(16,17)13-5-3-4-11(14)9-13/h3-5,9,12H,6-8H2,1-2H3
InChIKeyUDKDSGWVVWXAHT-UHFFFAOYSA-N
XLogP1.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Benzenesulfonylpentan-2-one
CID 345621
1-(Benzenesulfonyl)-1-fluoropropan-2-one
CID 15685354
1-((4-Fluorophenyl)sulfonyl)propan-2-one
CID 13794941
Ethyl 3-(4-fluorobenzenesulfonyl)propanoate
CID 43243101
1-[(2-Fluorophenyl)sulfonyl]propan-2-one
CID 53337182
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
1-(Benzenesulfonyl)hexan-2-one
CID 13816209
Ethyl 4-(benzenesulfonyl)-3-oxobutanoate
CID 13816221
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
6-(2-Fluorophenylthio)-4-hydroxy-2-heptanone
CID 14692819
6-(3-Fluorophenylthio)-4-hydroxy-2-heptanone
CID 14883917

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one?
The IUPAC name of 6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one (CID 23531606) is 6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one.
What is the SMILES notation for 6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one?
The canonical SMILES for 6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one is COC(CCS(=O)(=O)c1cccc(F)c1)CC(C)=O.
What is the InChIKey of 6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one?
The InChIKey is UDKDSGWVVWXAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4S/c1-10(15)8-12(18-2)6-7-19(16,17)13-5-3-4-11(14)9-13/h3-5,9,12H,6-8H2,1-2H3.
What are the key properties of 6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one?
6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one has a molecular weight of 288.34 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)sulfonyl-4-methoxyhexan-2-one is sourced from PubChem (CID 23531606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).