2-(benzenesulfonyl)-3,3-difluorononan-4-one

C15H20F2O3S — CID 10519595

IUPAC2-(benzenesulfonyl)-3,3-difluorononan-4-one
SMILESCCCCCC(=O)C(F)(F)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20F2O3S/c1-3-4-6-11-14(18)15(16,17)12(2)21(19,20)13-9-7-5-8-10-13/h5,7-10,12H,3-4,6,11H2,1-2H3
InChIKeyHPKRCMOFXOIFQZ-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.63
Rot. Bonds8

About 2-(benzenesulfonyl)-3,3-difluorononan-4-one

2-(benzenesulfonyl)-3,3-difluorononan-4-one (PubChem CID 10519595) has the molecular formula C15H20F2O3S and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3,3-difluorononan-4-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3,3-difluorononan-4-one
PubChem CID10519595
Molecular FormulaC15H20F2O3S
Molecular Weight318.38 g/mol
Exact Mass318.11
IUPAC Name2-(benzenesulfonyl)-3,3-difluorononan-4-one
SMILESCCCCCC(=O)C(F)(F)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20F2O3S/c1-3-4-6-11-14(18)15(16,17)12(2)21(19,20)13-9-7-5-8-10-13/h5,7-10,12H,3-4,6,11H2,1-2H3
InChIKeyHPKRCMOFXOIFQZ-UHFFFAOYSA-N
XLogP3.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.63
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

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CID 4592745
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CID 11031155
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CID 357759
Phenylsulfonylacetone
CID 735827
5-Benzenesulfonylpentan-2-one
CID 345621
3-(Benzenesulfonyl)-1,1,1-trifluoropropan-2-one
CID 10848389
1-(Benzenesulfonyl)-1-fluoropropan-2-one
CID 15685354
3-(Benzenesulfinyl)-1,1,1-trifluoropropan-2-one
CID 13449075
(Z)-2-(benzenesulfonyl)-3-fluoronon-2-en-4-one
CID 10661805
1-((4-Fluorophenyl)sulfonyl)propan-2-one
CID 13794941
2-(Phenylsulfinyl)cyclohexanone
CID 10955161
1-(Benzenesulfonyl)hex-5-en-2-one
CID 12808972

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3,3-difluorononan-4-one?
The IUPAC name of 2-(benzenesulfonyl)-3,3-difluorononan-4-one (CID 10519595) is 2-(benzenesulfonyl)-3,3-difluorononan-4-one.
What is the SMILES notation for 2-(benzenesulfonyl)-3,3-difluorononan-4-one?
The canonical SMILES for 2-(benzenesulfonyl)-3,3-difluorononan-4-one is CCCCCC(=O)C(F)(F)C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3,3-difluorononan-4-one?
The InChIKey is HPKRCMOFXOIFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O3S/c1-3-4-6-11-14(18)15(16,17)12(2)21(19,20)13-9-7-5-8-10-13/h5,7-10,12H,3-4,6,11H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-3,3-difluorononan-4-one?
2-(benzenesulfonyl)-3,3-difluorononan-4-one has a molecular weight of 318.38 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3,3-difluorononan-4-one is sourced from PubChem (CID 10519595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).