5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one

C15H22FO6PS — CID 71696960

IUPAC5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one
SMILESCCOP(=O)(OCC)C(F)(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22FO6PS/c1-4-21-23(18,22-5-2)15(16,12-11-13(3)17)24(19,20)14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3
InChIKeyXVOFTNDTVJXVMU-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.72
Rot. Bonds10

About 5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one

5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one (PubChem CID 71696960) has the molecular formula C15H22FO6PS and a molecular weight of 380.37 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one
PubChem CID71696960
Molecular FormulaC15H22FO6PS
Molecular Weight380.37 g/mol
Exact Mass380.09
IUPAC Name5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one
SMILESCCOP(=O)(OCC)C(F)(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22FO6PS/c1-4-21-23(18,22-5-2)15(16,12-11-13(3)17)24(19,20)14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3
InChIKeyXVOFTNDTVJXVMU-UHFFFAOYSA-N
XLogP3.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid
CID 54283121
(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene
CID 15305264
ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
CID 15685356
ethane;trifluoromethylsulfonylbenzene
CID 144556552
N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]benzenesulfonamide
CID 86605697
[(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene
CID 102526425
[diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate
CID 134878587
(1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine
CID 124518457
2,2-difluoro-1-phenylhexane-1,5-dione
CID 10561190
N-diethoxyphosphoryl-1,1,1-trifluoro-N-phenylmethanesulfonamide
CID 10498785
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
CID 10690002

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one (CID 71696960) is 5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one is CCOP(=O)(OCC)C(F)(CCC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one?
The InChIKey is XVOFTNDTVJXVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FO6PS/c1-4-21-23(18,22-5-2)15(16,12-11-13(3)17)24(19,20)14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3.
What are the key properties of 5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one?
5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one has a molecular weight of 380.37 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one is sourced from PubChem (CID 71696960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).