1,1,1-trifluoro-2-methylpropane-2-sulfinic acid

C4H7F3O2S — CID 57433354

IUPAC1,1,1-trifluoro-2-methylpropane-2-sulfinic acid
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)
InChIKeyIFXWGGDDFNGKFR-UHFFFAOYSA-N
MW176.16 g/mol
LogP1.55
Rot. Bonds1

About 1,1,1-trifluoro-2-methylpropane-2-sulfinic acid

1,1,1-trifluoro-2-methylpropane-2-sulfinic acid (PubChem CID 57433354) has the molecular formula C4H7F3O2S and a molecular weight of 176.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methylpropane-2-sulfinic acid.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methylpropane-2-sulfinic acid
PubChem CID57433354
Molecular FormulaC4H7F3O2S
Molecular Weight176.16 g/mol
Exact Mass176.01
IUPAC Name1,1,1-trifluoro-2-methylpropane-2-sulfinic acid
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)
InChIKeyIFXWGGDDFNGKFR-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 51.55
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

1,1,2-Trifluorobutane-1-sulfonic acid
CID 17817337
1,1,2,2-Tetrafluorobutane-1-sulfonic acid
CID 20734474
1,1-Difluoropropane-1-sulfonic acid
CID 21946927
1,1,1-Trifluoro-2-(trifluoromethyl)butane-2-sulfonic acid
CID 21946948
1,1,1,3,3,3-Hexafluoro-2-methylpropane-2-sulfonic acid
CID 21946958
1,1,1-Trifluorobutane-2-sulfonic acid
CID 21946963
1,1-Difluorobutane-1-sulfonic acid
CID 21946970
1,1,2-Trifluoropentane-1-sulfonic acid
CID 21964935
1,1,2-Trifluoropropane-1-sulfonic acid
CID 21964998
1,1,2,2,3,3-Hexafluorobutane-1-sulfonic acid
CID 22227483
4,4,4-Trifluorobutane-2-sulfonic acid
CID 22253509
1,1,2,2,3-Pentafluorobutane-1-sulfonic acid
CID 22935098

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methylpropane-2-sulfinic acid?
The IUPAC name of 1,1,1-trifluoro-2-methylpropane-2-sulfinic acid (CID 57433354) is 1,1,1-trifluoro-2-methylpropane-2-sulfinic acid.
What is the SMILES notation for 1,1,1-trifluoro-2-methylpropane-2-sulfinic acid?
The canonical SMILES for 1,1,1-trifluoro-2-methylpropane-2-sulfinic acid is CC(C)(S(=O)O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methylpropane-2-sulfinic acid?
The InChIKey is IFXWGGDDFNGKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O2S/c1-3(2,10(8)9)4(5,6)7/h1-2H3,(H,8,9).
What are the key properties of 1,1,1-trifluoro-2-methylpropane-2-sulfinic acid?
1,1,1-trifluoro-2-methylpropane-2-sulfinic acid has a molecular weight of 176.16 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methylpropane-2-sulfinic acid is sourced from PubChem (CID 57433354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).