3,3,4,4-tetrafluorobutane-1-sulfinic acid

C4H6F4O2S — CID 91200398

IUPAC3,3,4,4-tetrafluorobutane-1-sulfinic acid
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)
InChIKeyNJAXMYIDUSILKS-UHFFFAOYSA-N
MW194.15 g/mol
LogP1.50
Rot. Bonds4

About 3,3,4,4-tetrafluorobutane-1-sulfinic acid

3,3,4,4-tetrafluorobutane-1-sulfinic acid (PubChem CID 91200398) has the molecular formula C4H6F4O2S and a molecular weight of 194.15 g/mol. Its IUPAC name is 3,3,4,4-tetrafluorobutane-1-sulfinic acid.

Molecular Properties

Compound Name3,3,4,4-tetrafluorobutane-1-sulfinic acid
PubChem CID91200398
Molecular FormulaC4H6F4O2S
Molecular Weight194.15 g/mol
Exact Mass194.00
IUPAC Name3,3,4,4-tetrafluorobutane-1-sulfinic acid
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)
InChIKeyNJAXMYIDUSILKS-UHFFFAOYSA-N
XLogP1.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

4:2 Fluorotelomer sulfonic acid
CID 20734543
Poly(difluoromethylene), alpha-fluoro-omega-(2-sulfoethyl)-
CID 157411
(Perfluoropentyl)methane-1-sulfonic acid
CID 139597513
FT-Pfsa; C4H5F5O3S
CID 85694534
Hexafluoro-isopropylsulfonic acid
CID 14637647
1H, 1H, 2H, 2H-perfluoro(1,2-13C2)hexanesulfonate
CID 165360292
FT-sulfonic_acid; C4H3F7O3S
CID 17973436
FT-sulfonic_acid; C3H3F5O3S
CID 18991895
FT-Pfsa; C5H5F7O3S
CID 23136191
2-(Perfluoropentyl)ethane-1-sulfonic acid
CID 23136197
FT-sulfonic_acid; C5H3F9O3S
CID 85769429
3,3,4,4,4-Pentafluorobutane-1-sulfonyl chloride
CID 55279085

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluorobutane-1-sulfinic acid?
The IUPAC name of 3,3,4,4-tetrafluorobutane-1-sulfinic acid (CID 91200398) is 3,3,4,4-tetrafluorobutane-1-sulfinic acid.
What is the SMILES notation for 3,3,4,4-tetrafluorobutane-1-sulfinic acid?
The canonical SMILES for 3,3,4,4-tetrafluorobutane-1-sulfinic acid is O=S(O)CCC(F)(F)C(F)F.
What is the InChIKey of 3,3,4,4-tetrafluorobutane-1-sulfinic acid?
The InChIKey is NJAXMYIDUSILKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F4O2S/c5-3(6)4(7,8)1-2-11(9)10/h3H,1-2H2,(H,9,10).
What are the key properties of 3,3,4,4-tetrafluorobutane-1-sulfinic acid?
3,3,4,4-tetrafluorobutane-1-sulfinic acid has a molecular weight of 194.15 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluorobutane-1-sulfinic acid is sourced from PubChem (CID 91200398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).