1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid

C5H7F5O2S — CID 87602942

IUPAC1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid
SMILESCC(C)(F)C(F)(F)C(F)(F)S(=O)O
InChIInChI=1S/C5H7F5O2S/c1-3(2,6)4(7,8)5(9,10)13(11)12/h1-2H3,(H,11,12)
InChIKeyFLUFWFOWVQDULL-UHFFFAOYSA-N
MW226.17 g/mol
LogP2.18
Rot. Bonds3

About 1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid

1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid (PubChem CID 87602942) has the molecular formula C5H7F5O2S and a molecular weight of 226.17 g/mol. Its IUPAC name is 1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid.

Molecular Properties

Compound Name1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid
PubChem CID87602942
Molecular FormulaC5H7F5O2S
Molecular Weight226.17 g/mol
Exact Mass226.01
IUPAC Name1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid
SMILESCC(C)(F)C(F)(F)C(F)(F)S(=O)O
InChIInChI=1S/C5H7F5O2S/c1-3(2,6)4(7,8)5(9,10)13(11)12/h1-2H3,(H,11,12)
InChIKeyFLUFWFOWVQDULL-UHFFFAOYSA-N
XLogP2.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 52.18
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

1,1,2,2,3,3,3-heptafluoropropane-1-sulfinic acid
CID 22186452
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid
CID 20977184
1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid
CID 162554930
CID 170845218
CID 170845218
1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid
CID 166882534
1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid
CID 123339020
CID 131886742
CID 131886742
1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid
CID 89288958
1,1,2,2,3-pentafluoro-3-sulfamoylpent-4-ene-1-sulfinic acid
CID 155480913
3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride
CID 129140711
2-fluoropropan-2-yl hydrogen sulfite
CID 87625431
1,1,1,2,3,3,3-heptafluoropropane-2-sulfinic acid
CID 12522022

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid?
The IUPAC name of 1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid (CID 87602942) is 1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid.
What is the SMILES notation for 1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid?
The canonical SMILES for 1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid is CC(C)(F)C(F)(F)C(F)(F)S(=O)O.
What is the InChIKey of 1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid?
The InChIKey is FLUFWFOWVQDULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F5O2S/c1-3(2,6)4(7,8)5(9,10)13(11)12/h1-2H3,(H,11,12).
What are the key properties of 1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid?
1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid has a molecular weight of 226.17 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid is sourced from PubChem (CID 87602942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).