(3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene

C14H20F2O2S — CID 163297808

IUPAC(3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene
SMILESCCC(CC)C(C)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20F2O2S/c1-4-12(5-2)11(3)14(15,16)19(17,18)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3
InChIKeyZCUVJLBWGKIJKK-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.13
Rot. Bonds6

About (3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene

(3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene (PubChem CID 163297808) has the molecular formula C14H20F2O2S and a molecular weight of 290.37 g/mol. Its IUPAC name is (3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene.

Molecular Properties

Compound Name(3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene
PubChem CID163297808
Molecular FormulaC14H20F2O2S
Molecular Weight290.37 g/mol
Exact Mass290.12
IUPAC Name(3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene
SMILESCCC(CC)C(C)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20F2O2S/c1-4-12(5-2)11(3)14(15,16)19(17,18)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3
InChIKeyZCUVJLBWGKIJKK-UHFFFAOYSA-N
XLogP4.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phenyl t-butyl sulfone
CID 138142
Phenyl Trifluoromethyl Sulfone
CID 555605
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
1-Methyl-4-(1-methyl-ethnenylsulphonyl)benzene
CID 144257
Tert-butyl 4-methylphenyl sulfone
CID 220264
1-(Difluoromethylsulfonyl)-4-methylbenzene
CID 2308715
4-Trifluoromethylphenylmethylsulfone
CID 2760763
Dimethyl(phenyl)sulfonium nonafluorobutane-1-sulfonate
CID 22625545
[4-(Benzenesulfonyl)-4,4-difluoro-1-phenylbutyl]benzene
CID 12155713
1,1-Difluoropentylphenyl sulfone
CID 12158449
(2,2,2-Trifluoroethyl)sulfonylbenzene
CID 12578046

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene?
The IUPAC name of (3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene (CID 163297808) is (3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene.
What is the SMILES notation for (3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene?
The canonical SMILES for (3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene is CCC(CC)C(C)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene?
The InChIKey is ZCUVJLBWGKIJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O2S/c1-4-12(5-2)11(3)14(15,16)19(17,18)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3.
What are the key properties of (3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene?
(3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene has a molecular weight of 290.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,1-difluoro-2-methylpentyl)sulfonylbenzene is sourced from PubChem (CID 163297808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).