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

C13H18F2O2S — CID 163297685

IUPAC(1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene
SMILESCC(C)(C)CCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18F2O2S/c1-12(2,3)9-10-13(14,15)18(16,17)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyPUFSXXPAWRUGOT-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.88
Rot. Bonds4

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

(1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene (PubChem CID 163297685) has the molecular formula C13H18F2O2S and a molecular weight of 276.35 g/mol. Its IUPAC name is (1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene.

Molecular Properties

Compound Name(1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene
PubChem CID163297685
Molecular FormulaC13H18F2O2S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name(1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene
SMILESCC(C)(C)CCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18F2O2S/c1-12(2,3)9-10-13(14,15)18(16,17)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyPUFSXXPAWRUGOT-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene?
The IUPAC name of (1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene (CID 163297685) is (1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene.
What is the SMILES notation for (1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene?
The canonical SMILES for (1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene is CC(C)(C)CCC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene?
The InChIKey is PUFSXXPAWRUGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O2S/c1-12(2,3)9-10-13(14,15)18(16,17)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of (1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene?
(1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene has a molecular weight of 276.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-4,4-dimethylpentyl)sulfonylbenzene is sourced from PubChem (CID 163297685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).