3,3,4,4-tetrafluorobutane-1-sulfinate

C4H5F4O2S- — CID 91200397

IUPAC3,3,4,4-tetrafluorobutane-1-sulfinate
SMILESO=S([O-])CCC(F)(F)C(F)F
InChIInChI=1S/C4H6F4O2S/c5-3(6)4(7,8)1-2-11(9)10/h3H,1-2H2,(H,9,10)/p-1
InChIKeyNJAXMYIDUSILKS-UHFFFAOYSA-M
MW193.14 g/mol
LogP1.16
Rot. Bonds4

About 3,3,4,4-tetrafluorobutane-1-sulfinate

3,3,4,4-tetrafluorobutane-1-sulfinate (PubChem CID 91200397) has the molecular formula C4H5F4O2S- and a molecular weight of 193.14 g/mol. Its IUPAC name is 3,3,4,4-tetrafluorobutane-1-sulfinate.

Molecular Properties

Compound Name3,3,4,4-tetrafluorobutane-1-sulfinate
PubChem CID91200397
Molecular FormulaC4H5F4O2S-
Molecular Weight193.14 g/mol
Exact Mass193.00
IUPAC Name3,3,4,4-tetrafluorobutane-1-sulfinate
SMILESO=S([O-])CCC(F)(F)C(F)F
InChIInChI=1S/C4H6F4O2S/c5-3(6)4(7,8)1-2-11(9)10/h3H,1-2H2,(H,9,10)/p-1
InChIKeyNJAXMYIDUSILKS-UHFFFAOYSA-M
XLogP1.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.14
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

FT-Pfsa; C4H5F5O3S
CID 85694534
1-Hexanesulfonyl chloride, 3,3,4,4,5,5,6,6,6-nonafluoro-
CID 119684
3,3,3-Trifluoropropanesulfinic acid sodium salt
CID 50998692
4:2 Fluorotelomer sulfonate
CID 20734542
4,4,4-trifluorobutane-1-sulfonyl Chloride
CID 2761176
4,4,5,5,5-Pentafluoropentane-1-sulfonyl chloride
CID 21973190
4,4-Difluorobutane-1-sulfonyl chloride
CID 84664402
Sodium;3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
CID 155817542
FT-Pfsa; C5H5F7O3S
CID 23136191
3,3,4,4,4-Pentafluorobutane-1-sulfonyl chloride
CID 55279085
Sodium 4,4,4-trifluorobutane-1-sulfinate
CID 130538110
3,3,4,4-Tetrafluorobutane-1-sulfonyl chloride
CID 137949872

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluorobutane-1-sulfinate?
The IUPAC name of 3,3,4,4-tetrafluorobutane-1-sulfinate (CID 91200397) is 3,3,4,4-tetrafluorobutane-1-sulfinate.
What is the SMILES notation for 3,3,4,4-tetrafluorobutane-1-sulfinate?
The canonical SMILES for 3,3,4,4-tetrafluorobutane-1-sulfinate is O=S([O-])CCC(F)(F)C(F)F.
What is the InChIKey of 3,3,4,4-tetrafluorobutane-1-sulfinate?
The InChIKey is NJAXMYIDUSILKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6F4O2S/c5-3(6)4(7,8)1-2-11(9)10/h3H,1-2H2,(H,9,10)/p-1.
What are the key properties of 3,3,4,4-tetrafluorobutane-1-sulfinate?
3,3,4,4-tetrafluorobutane-1-sulfinate has a molecular weight of 193.14 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluorobutane-1-sulfinate is sourced from PubChem (CID 91200397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).