(2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate

C6H11F3O3S — CID 139448772

IUPAC(2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate
SMILESCC(C)(F)COS(=O)(=O)C(C)(F)F
InChIInChI=1S/C6H11F3O3S/c1-5(2,7)4-12-13(10,11)6(3,8)9/h4H2,1-3H3
InChIKeySSFCJJUIGXMCEX-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.69
Rot. Bonds4

About (2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate

(2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate (PubChem CID 139448772) has the molecular formula C6H11F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is (2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name(2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate
PubChem CID139448772
Molecular FormulaC6H11F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Name(2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate
SMILESCC(C)(F)COS(=O)(=O)C(C)(F)F
InChIInChI=1S/C6H11F3O3S/c1-5(2,7)4-12-13(10,11)6(3,8)9/h4H2,1-3H3
InChIKeySSFCJJUIGXMCEX-UHFFFAOYSA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate?
The IUPAC name of (2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate (CID 139448772) is (2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate.
What is the SMILES notation for (2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate?
The canonical SMILES for (2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate is CC(C)(F)COS(=O)(=O)C(C)(F)F.
What is the InChIKey of (2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate?
The InChIKey is SSFCJJUIGXMCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S/c1-5(2,7)4-12-13(10,11)6(3,8)9/h4H2,1-3H3.
What are the key properties of (2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate?
(2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate has a molecular weight of 220.21 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-methylpropyl) 1,1-difluoroethanesulfonate is sourced from PubChem (CID 139448772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).