1,1,1-trifluoro-2-methylpropane-2-sulfinate

C4H6F3O2S- — CID 57433353

IUPAC1,1,1-trifluoro-2-methylpropane-2-sulfinate
SMILESCC(C)(S(=O)[O-])C(F)(F)F
InChIInChI=1S/C4H7F3O2S/c1-3(2,10(8)9)4(5,6)7/h1-2H3,(H,8,9)/p-1
InChIKeyIFXWGGDDFNGKFR-UHFFFAOYSA-M
MW175.15 g/mol
LogP1.21
Rot. Bonds1

About 1,1,1-trifluoro-2-methylpropane-2-sulfinate

1,1,1-trifluoro-2-methylpropane-2-sulfinate (PubChem CID 57433353) has the molecular formula C4H6F3O2S- and a molecular weight of 175.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methylpropane-2-sulfinate.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methylpropane-2-sulfinate
PubChem CID57433353
Molecular FormulaC4H6F3O2S-
Molecular Weight175.15 g/mol
Exact Mass175.00
IUPAC Name1,1,1-trifluoro-2-methylpropane-2-sulfinate
SMILESCC(C)(S(=O)[O-])C(F)(F)F
InChIInChI=1S/C4H7F3O2S/c1-3(2,10(8)9)4(5,6)7/h1-2H3,(H,8,9)/p-1
InChIKeyIFXWGGDDFNGKFR-UHFFFAOYSA-M
XLogP1.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-2-methylpropane-2-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Trifluoromethyl 2-methylpropane-2-sulfonate
CID 14681965
1,1,2,2-Tetrafluorobutane-1-sulfonate
CID 20734473
Fluoro 1,1-difluoropropane-1-sulfonate
CID 57017022
1,1-Difluoropropane-1-sulfinate
CID 57055331
1,1,2-Trifluorobutane-1-sulfonate
CID 58422510
1,1,3,3-Tetrafluorobutane-1-sulfonate
CID 58445589
1,1-Difluoropropane-1-sulfonate
CID 58491386
1,1,1-Trifluoro-2-methylpropane-2-sulfonic acid
CID 87127927
1,1,2-Trifluoro-2-methylpropane-1-sulfinic acid
CID 87602218
1,1,2-Trifluoro-2-methylpropane-1-sulfonic acid
CID 87672027
Potassium 1,1,2-trifluorobutane-1-sulfonate
CID 87673445
1,1,2-Trifluorobutane-1-sulfonyl chloride
CID 87697950

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methylpropane-2-sulfinate?
The IUPAC name of 1,1,1-trifluoro-2-methylpropane-2-sulfinate (CID 57433353) is 1,1,1-trifluoro-2-methylpropane-2-sulfinate.
What is the SMILES notation for 1,1,1-trifluoro-2-methylpropane-2-sulfinate?
The canonical SMILES for 1,1,1-trifluoro-2-methylpropane-2-sulfinate is CC(C)(S(=O)[O-])C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methylpropane-2-sulfinate?
The InChIKey is IFXWGGDDFNGKFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7F3O2S/c1-3(2,10(8)9)4(5,6)7/h1-2H3,(H,8,9)/p-1.
What are the key properties of 1,1,1-trifluoro-2-methylpropane-2-sulfinate?
1,1,1-trifluoro-2-methylpropane-2-sulfinate has a molecular weight of 175.15 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methylpropane-2-sulfinate is sourced from PubChem (CID 57433353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).