(1,1-difluoro-2-propylhexyl)sulfonylbenzene

C15H22F2O2S — CID 163297700

IUPAC(1,1-difluoro-2-propylhexyl)sulfonylbenzene
SMILESCCCCC(CCC)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22F2O2S/c1-3-5-10-13(9-4-2)15(16,17)20(18,19)14-11-7-6-8-12-14/h6-8,11-13H,3-5,9-10H2,1-2H3
InChIKeyPCGUZPRFCITZKK-UHFFFAOYSA-N
MW304.40 g/mol
LogP4.66
Rot. Bonds8

About (1,1-difluoro-2-propylhexyl)sulfonylbenzene

(1,1-difluoro-2-propylhexyl)sulfonylbenzene (PubChem CID 163297700) has the molecular formula C15H22F2O2S and a molecular weight of 304.40 g/mol. Its IUPAC name is (1,1-difluoro-2-propylhexyl)sulfonylbenzene.

Molecular Properties

Compound Name(1,1-difluoro-2-propylhexyl)sulfonylbenzene
PubChem CID163297700
Molecular FormulaC15H22F2O2S
Molecular Weight304.40 g/mol
Exact Mass304.13
IUPAC Name(1,1-difluoro-2-propylhexyl)sulfonylbenzene
SMILESCCCCC(CCC)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22F2O2S/c1-3-5-10-13(9-4-2)15(16,17)20(18,19)14-11-7-6-8-12-14/h6-8,11-13H,3-5,9-10H2,1-2H3
InChIKeyPCGUZPRFCITZKK-UHFFFAOYSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phenyl t-butyl sulfone
CID 138142
1-Methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene
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1-(2-Methylpropyl)-4-methylsulfonylbenzene
CID 23559478
1-Methyl-4-((trifluoromethyl)sulfonyl)benzene
CID 882246
(Octane-2-sulfonyl)-benzene
CID 4049028
4-Fluoro-1-(methanesulfonyl)-2-methylbenzene
CID 2761065
1-Methyl-4-(1-methyl-ethnenylsulphonyl)benzene
CID 144257
Tert-butyl 4-methylphenyl sulfone
CID 220264
4-Methylphenyl trifluoromethyl sulphoxide
CID 841896
1-(Difluoromethylsulfonyl)-4-methylbenzene
CID 2308715
4-Trifluoromethylphenylmethylsulfone
CID 2760763
[(Z)-2-(benzenesulfonyl)prop-1-enyl]benzene
CID 5382420

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-propylhexyl)sulfonylbenzene?
The IUPAC name of (1,1-difluoro-2-propylhexyl)sulfonylbenzene (CID 163297700) is (1,1-difluoro-2-propylhexyl)sulfonylbenzene.
What is the SMILES notation for (1,1-difluoro-2-propylhexyl)sulfonylbenzene?
The canonical SMILES for (1,1-difluoro-2-propylhexyl)sulfonylbenzene is CCCCC(CCC)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1,1-difluoro-2-propylhexyl)sulfonylbenzene?
The InChIKey is PCGUZPRFCITZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O2S/c1-3-5-10-13(9-4-2)15(16,17)20(18,19)14-11-7-6-8-12-14/h6-8,11-13H,3-5,9-10H2,1-2H3.
What are the key properties of (1,1-difluoro-2-propylhexyl)sulfonylbenzene?
(1,1-difluoro-2-propylhexyl)sulfonylbenzene has a molecular weight of 304.40 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-2-propylhexyl)sulfonylbenzene is sourced from PubChem (CID 163297700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).