4-(benzenesulfonyl)-5,5-difluoroundecan-6-one

C17H24F2O3S — CID 10807548

IUPAC4-(benzenesulfonyl)-5,5-difluoroundecan-6-one
SMILESCCCCCC(=O)C(F)(F)C(CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24F2O3S/c1-3-5-7-13-15(20)17(18,19)16(10-4-2)23(21,22)14-11-8-6-9-12-14/h6,8-9,11-12,16H,3-5,7,10,13H2,1-2H3
InChIKeyMQUFASYJIIZKOY-UHFFFAOYSA-N
MW346.44 g/mol
LogP4.41
Rot. Bonds10

About 4-(benzenesulfonyl)-5,5-difluoroundecan-6-one

4-(benzenesulfonyl)-5,5-difluoroundecan-6-one (PubChem CID 10807548) has the molecular formula C17H24F2O3S and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5,5-difluoroundecan-6-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5,5-difluoroundecan-6-one
PubChem CID10807548
Molecular FormulaC17H24F2O3S
Molecular Weight346.44 g/mol
Exact Mass346.14
IUPAC Name4-(benzenesulfonyl)-5,5-difluoroundecan-6-one
SMILESCCCCCC(=O)C(F)(F)C(CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24F2O3S/c1-3-5-7-13-15(20)17(18,19)16(10-4-2)23(21,22)14-11-8-6-9-12-14/h6,8-9,11-12,16H,3-5,7,10,13H2,1-2H3
InChIKeyMQUFASYJIIZKOY-UHFFFAOYSA-N
XLogP4.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 54.41
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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Related Compounds

N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide
CID 5220374
(1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one
CID 11668493
[4-(benzenesulfonyl)-3-methyl-1-phenylheptan-3-yl] acetate
CID 132604705
1-(benzenesulfonyl)pentadecan-2-one
CID 10915541
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
benzenesulfonyl docosanoate
CID 140514307
N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide
CID 12012269
(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol
CID 122598739
benzenesulfonic acid;nonane
CID 158294552
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065
3-(benzenesulfonyl)heptan-4-ol
CID 62918058
sodium;benzenesulfonic acid;nonanoate
CID 175280756

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5,5-difluoroundecan-6-one?
The IUPAC name of 4-(benzenesulfonyl)-5,5-difluoroundecan-6-one (CID 10807548) is 4-(benzenesulfonyl)-5,5-difluoroundecan-6-one.
What is the SMILES notation for 4-(benzenesulfonyl)-5,5-difluoroundecan-6-one?
The canonical SMILES for 4-(benzenesulfonyl)-5,5-difluoroundecan-6-one is CCCCCC(=O)C(F)(F)C(CCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-5,5-difluoroundecan-6-one?
The InChIKey is MQUFASYJIIZKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O3S/c1-3-5-7-13-15(20)17(18,19)16(10-4-2)23(21,22)14-11-8-6-9-12-14/h6,8-9,11-12,16H,3-5,7,10,13H2,1-2H3.
What are the key properties of 4-(benzenesulfonyl)-5,5-difluoroundecan-6-one?
4-(benzenesulfonyl)-5,5-difluoroundecan-6-one has a molecular weight of 346.44 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5,5-difluoroundecan-6-one is sourced from PubChem (CID 10807548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).