5,5-difluoro-1-methylsulfonylhexane

C7H14F2O2S — CID 157436980

IUPAC5,5-difluoro-1-methylsulfonylhexane
SMILESCC(F)(F)CCCCS(C)(=O)=O
InChIInChI=1S/C7H14F2O2S/c1-7(8,9)5-3-4-6-12(2,10)11/h3-6H2,1-2H3
InChIKeyNMIHSMQNIWLNFT-UHFFFAOYSA-N
MW200.25 g/mol
LogP1.86
Rot. Bonds5

About 5,5-difluoro-1-methylsulfonylhexane

5,5-difluoro-1-methylsulfonylhexane (PubChem CID 157436980) has the molecular formula C7H14F2O2S and a molecular weight of 200.25 g/mol. Its IUPAC name is 5,5-difluoro-1-methylsulfonylhexane.

Molecular Properties

Compound Name5,5-difluoro-1-methylsulfonylhexane
PubChem CID157436980
Molecular FormulaC7H14F2O2S
Molecular Weight200.25 g/mol
Exact Mass200.07
IUPAC Name5,5-difluoro-1-methylsulfonylhexane
SMILESCC(F)(F)CCCCS(C)(=O)=O
InChIInChI=1S/C7H14F2O2S/c1-7(8,9)5-3-4-6-12(2,10)11/h3-6H2,1-2H3
InChIKeyNMIHSMQNIWLNFT-UHFFFAOYSA-N
XLogP1.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-methylsulfonylhexane?
The IUPAC name of 5,5-difluoro-1-methylsulfonylhexane (CID 157436980) is 5,5-difluoro-1-methylsulfonylhexane.
What is the SMILES notation for 5,5-difluoro-1-methylsulfonylhexane?
The canonical SMILES for 5,5-difluoro-1-methylsulfonylhexane is CC(F)(F)CCCCS(C)(=O)=O.
What is the InChIKey of 5,5-difluoro-1-methylsulfonylhexane?
The InChIKey is NMIHSMQNIWLNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2O2S/c1-7(8,9)5-3-4-6-12(2,10)11/h3-6H2,1-2H3.
What are the key properties of 5,5-difluoro-1-methylsulfonylhexane?
5,5-difluoro-1-methylsulfonylhexane has a molecular weight of 200.25 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-methylsulfonylhexane is sourced from PubChem (CID 157436980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).