2,2-difluorobutane-1-sulfonate

C4H7F2O3S- — CID 58283371

IUPAC2,2-difluorobutane-1-sulfonate
SMILESCCC(F)(F)CS(=O)(=O)[O-]
InChIInChI=1S/C4H8F2O3S/c1-2-4(5,6)3-10(7,8)9/h2-3H2,1H3,(H,7,8,9)/p-1
InChIKeyZRGJRHVJRCDTHN-UHFFFAOYSA-M
MW173.16 g/mol
LogP0.58
Rot. Bonds3

About 2,2-difluorobutane-1-sulfonate

2,2-difluorobutane-1-sulfonate (PubChem CID 58283371) has the molecular formula C4H7F2O3S- and a molecular weight of 173.16 g/mol. Its IUPAC name is 2,2-difluorobutane-1-sulfonate.

Molecular Properties

Compound Name2,2-difluorobutane-1-sulfonate
PubChem CID58283371
Molecular FormulaC4H7F2O3S-
Molecular Weight173.16 g/mol
Exact Mass173.01
IUPAC Name2,2-difluorobutane-1-sulfonate
SMILESCCC(F)(F)CS(=O)(=O)[O-]
InChIInChI=1S/C4H8F2O3S/c1-2-4(5,6)3-10(7,8)9/h2-3H2,1H3,(H,7,8,9)/p-1
InChIKeyZRGJRHVJRCDTHN-UHFFFAOYSA-M
XLogP0.58
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 50.58
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

FT-Pfsa; C4H5F5O3S
CID 85694534
3,3-Difluorocyclobutane-1-sulfonyl chloride
CID 58557426
4:2 Fluorotelomer sulfonate
CID 20734542
4,4,4-trifluorobutane-1-sulfonyl Chloride
CID 2761176
3,3,3-Trifluoropropane-1-sulfonyl chloride
CID 2761177
4,4,5,5,5-Pentafluoropentane-1-sulfonyl chloride
CID 21973190
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
3,3,3-Trifluoro-2-methylpropane-1-sulfonyl chloride
CID 84723207

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobutane-1-sulfonate?
The IUPAC name of 2,2-difluorobutane-1-sulfonate (CID 58283371) is 2,2-difluorobutane-1-sulfonate.
What is the SMILES notation for 2,2-difluorobutane-1-sulfonate?
The canonical SMILES for 2,2-difluorobutane-1-sulfonate is CCC(F)(F)CS(=O)(=O)[O-].
What is the InChIKey of 2,2-difluorobutane-1-sulfonate?
The InChIKey is ZRGJRHVJRCDTHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8F2O3S/c1-2-4(5,6)3-10(7,8)9/h2-3H2,1H3,(H,7,8,9)/p-1.
What are the key properties of 2,2-difluorobutane-1-sulfonate?
2,2-difluorobutane-1-sulfonate has a molecular weight of 173.16 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobutane-1-sulfonate is sourced from PubChem (CID 58283371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).