3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid

C6H12F2O2S — CID 165450389

IUPAC3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid
SMILESCC(F)(F)C(C)(C)CS(=O)O
InChIInChI=1S/C6H12F2O2S/c1-5(2,4-11(9)10)6(3,7)8/h4H2,1-3H3,(H,9,10)
InChIKeyZQXRVQKPKXQKPY-UHFFFAOYSA-N
MW186.22 g/mol
LogP1.89
Rot. Bonds3

About 3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid

3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid (PubChem CID 165450389) has the molecular formula C6H12F2O2S and a molecular weight of 186.22 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid
PubChem CID165450389
Molecular FormulaC6H12F2O2S
Molecular Weight186.22 g/mol
Exact Mass186.05
IUPAC Name3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid
SMILESCC(F)(F)C(C)(C)CS(=O)O
InChIInChI=1S/C6H12F2O2S/c1-5(2,4-11(9)10)6(3,7)8/h4H2,1-3H3,(H,9,10)
InChIKeyZQXRVQKPKXQKPY-UHFFFAOYSA-N
XLogP1.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpentane-1-sulfinic acid
CID 91240429
3,3-difluoro-2,2-dimethylbutan-1-ol
CID 118052047
3-chloro-3,3-difluoropropane-1-sulfinic acid
CID 165450263
1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid
CID 166882534
2,2-difluoro-3-methylsulfinylpropanoic acid
CID 165467565
2-fluoropropan-2-yl hydrogen sulfite
CID 87625431
1,1,1,2,3,3,3-heptafluoropropane-2-sulfinic acid
CID 12522022
methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
(tert-butylamino)methanesulfinic acid
CID 15204693
1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid
CID 87602942
sodium ethanesulfinic acid
CID 19960758
2,2-difluoro-3,3,5-trimethylhexane
CID 157101108

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid?
The IUPAC name of 3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid (CID 165450389) is 3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid.
What is the SMILES notation for 3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid?
The canonical SMILES for 3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid is CC(F)(F)C(C)(C)CS(=O)O.
What is the InChIKey of 3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid?
The InChIKey is ZQXRVQKPKXQKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2O2S/c1-5(2,4-11(9)10)6(3,7)8/h4H2,1-3H3,(H,9,10).
What are the key properties of 3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid?
3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid has a molecular weight of 186.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethylbutane-1-sulfinic acid is sourced from PubChem (CID 165450389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).