2,2-difluoropropane-1-sulfonate

C3H5F2O3S- — CID 58100653

IUPAC2,2-difluoropropane-1-sulfonate
SMILESCC(F)(F)CS(=O)(=O)[O-]
InChIInChI=1S/C3H6F2O3S/c1-3(4,5)2-9(6,7)8/h2H2,1H3,(H,6,7,8)/p-1
InChIKeyXHPBEDBMJUKFFI-UHFFFAOYSA-M
MW159.13 g/mol
LogP0.19
Rot. Bonds2

About 2,2-difluoropropane-1-sulfonate

2,2-difluoropropane-1-sulfonate (PubChem CID 58100653) has the molecular formula C3H5F2O3S- and a molecular weight of 159.13 g/mol. Its IUPAC name is 2,2-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name2,2-difluoropropane-1-sulfonate
PubChem CID58100653
Molecular FormulaC3H5F2O3S-
Molecular Weight159.13 g/mol
Exact Mass158.99
IUPAC Name2,2-difluoropropane-1-sulfonate
SMILESCC(F)(F)CS(=O)(=O)[O-]
InChIInChI=1S/C3H6F2O3S/c1-3(4,5)2-9(6,7)8/h2H2,1H3,(H,6,7,8)/p-1
InChIKeyXHPBEDBMJUKFFI-UHFFFAOYSA-M
XLogP0.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.13
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Poly(difluoromethylene), alpha-fluoro-omega-(2-sulfoethyl)-
CID 157411
Propanesulfonyl fluoride, 3-fluoro-
CID 68033
3,3,3-Trifluoropropanesulfinic acid sodium salt
CID 50998692
Trifluoromethanesulphonylethane
CID 18551361
4,4,4-trifluorobutane-1-sulfonyl Chloride
CID 2761176
3,3,3-Trifluoropropane-1-sulfonyl chloride
CID 2761177
2-Fluoropropane-1-sulfonyl chloride
CID 55263295
3,3-Difluoropropane-1-sulfonyl chloride
CID 55263296
1,1,1-Trifluoropropane-2-sulfonyl chloride
CID 73994686
2,2-Difluoropropane-1-sulfonyl chloride
CID 84656710
4,4-Difluorobutane-1-sulfonyl chloride
CID 84664402
3,3-Difluorobutane-1-sulfonyl chloride
CID 84664403

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropane-1-sulfonate?
The IUPAC name of 2,2-difluoropropane-1-sulfonate (CID 58100653) is 2,2-difluoropropane-1-sulfonate.
What is the SMILES notation for 2,2-difluoropropane-1-sulfonate?
The canonical SMILES for 2,2-difluoropropane-1-sulfonate is CC(F)(F)CS(=O)(=O)[O-].
What is the InChIKey of 2,2-difluoropropane-1-sulfonate?
The InChIKey is XHPBEDBMJUKFFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6F2O3S/c1-3(4,5)2-9(6,7)8/h2H2,1H3,(H,6,7,8)/p-1.
What are the key properties of 2,2-difluoropropane-1-sulfonate?
2,2-difluoropropane-1-sulfonate has a molecular weight of 159.13 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropane-1-sulfonate is sourced from PubChem (CID 58100653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).