1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane

C9H18F2O2S — CID 58530430

IUPAC1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane
SMILESCC(C)(C)CCCS(=O)(=O)C(C)(F)F
InChIInChI=1S/C9H18F2O2S/c1-8(2,3)6-5-7-14(12,13)9(4,10)11/h5-7H2,1-4H3
InChIKeyOSIHAHHMHHPXRW-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.84
Rot. Bonds4

About 1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane

1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane (PubChem CID 58530430) has the molecular formula C9H18F2O2S and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane.

Molecular Properties

Compound Name1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane
PubChem CID58530430
Molecular FormulaC9H18F2O2S
Molecular Weight228.30 g/mol
Exact Mass228.10
IUPAC Name1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane
SMILESCC(C)(C)CCCS(=O)(=O)C(C)(F)F
InChIInChI=1S/C9H18F2O2S/c1-8(2,3)6-5-7-14(12,13)9(4,10)11/h5-7H2,1-4H3
InChIKeyOSIHAHHMHHPXRW-UHFFFAOYSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane?
The IUPAC name of 1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane (CID 58530430) is 1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane.
What is the SMILES notation for 1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane?
The canonical SMILES for 1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane is CC(C)(C)CCCS(=O)(=O)C(C)(F)F.
What is the InChIKey of 1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane?
The InChIKey is OSIHAHHMHHPXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2O2S/c1-8(2,3)6-5-7-14(12,13)9(4,10)11/h5-7H2,1-4H3.
What are the key properties of 1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane?
1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane has a molecular weight of 228.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethylsulfonyl)-4,4-dimethylpentane is sourced from PubChem (CID 58530430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).