(1,1-difluoro-4-methylhexyl)sulfonylbenzene

C13H18F2O2S — CID 163297721

IUPAC(1,1-difluoro-4-methylhexyl)sulfonylbenzene
SMILESCCC(C)CCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18F2O2S/c1-3-11(2)9-10-13(14,15)18(16,17)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyHRKDGDJMLFTWJY-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.88
Rot. Bonds6

About (1,1-difluoro-4-methylhexyl)sulfonylbenzene

(1,1-difluoro-4-methylhexyl)sulfonylbenzene (PubChem CID 163297721) has the molecular formula C13H18F2O2S and a molecular weight of 276.35 g/mol. Its IUPAC name is (1,1-difluoro-4-methylhexyl)sulfonylbenzene.

Molecular Properties

Compound Name(1,1-difluoro-4-methylhexyl)sulfonylbenzene
PubChem CID163297721
Molecular FormulaC13H18F2O2S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name(1,1-difluoro-4-methylhexyl)sulfonylbenzene
SMILESCCC(C)CCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18F2O2S/c1-3-11(2)9-10-13(14,15)18(16,17)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyHRKDGDJMLFTWJY-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Fluoresone
CID 71814
Phenyl t-butyl sulfone
CID 138142
Phenyl Trifluoromethyl Sulfone
CID 555605
Difluoromethanesulfonylbenzene
CID 11816356
1-Methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene
CID 5006204
1-Tert-butylsulfanyl-2-tert-butylsulfonylbenzene
CID 778812
1-Methyl-4-((trifluoromethyl)sulfonyl)benzene
CID 882246
1-Fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene
CID 11005308
4-Fluoro-1-(methanesulfonyl)-2-methylbenzene
CID 2761065
1-Methyl-4-(1-methyl-ethnenylsulphonyl)benzene
CID 144257
Tert-butyl 4-methylphenyl sulfone
CID 220264
1-(Difluoromethylsulfonyl)-4-methylbenzene
CID 2308715

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-4-methylhexyl)sulfonylbenzene?
The IUPAC name of (1,1-difluoro-4-methylhexyl)sulfonylbenzene (CID 163297721) is (1,1-difluoro-4-methylhexyl)sulfonylbenzene.
What is the SMILES notation for (1,1-difluoro-4-methylhexyl)sulfonylbenzene?
The canonical SMILES for (1,1-difluoro-4-methylhexyl)sulfonylbenzene is CCC(C)CCC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1,1-difluoro-4-methylhexyl)sulfonylbenzene?
The InChIKey is HRKDGDJMLFTWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O2S/c1-3-11(2)9-10-13(14,15)18(16,17)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of (1,1-difluoro-4-methylhexyl)sulfonylbenzene?
(1,1-difluoro-4-methylhexyl)sulfonylbenzene has a molecular weight of 276.35 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-4-methylhexyl)sulfonylbenzene is sourced from PubChem (CID 163297721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).