1,1,1-trifluoropropane-2-sulfinic acid

C3H5F3O2S — CID 90937368

IUPAC1,1,1-trifluoropropane-2-sulfinic acid
SMILESCC(S(=O)O)C(F)(F)F
InChIInChI=1S/C3H5F3O2S/c1-2(9(7)8)3(4,5)6/h2H,1H3,(H,7,8)
InChIKeyAZNHGWXSTOMSNR-UHFFFAOYSA-N
MW162.13 g/mol
LogP1.16
Rot. Bonds1

About 1,1,1-trifluoropropane-2-sulfinic acid

1,1,1-trifluoropropane-2-sulfinic acid (PubChem CID 90937368) has the molecular formula C3H5F3O2S and a molecular weight of 162.13 g/mol. Its IUPAC name is 1,1,1-trifluoropropane-2-sulfinic acid.

Molecular Properties

Compound Name1,1,1-trifluoropropane-2-sulfinic acid
PubChem CID90937368
Molecular FormulaC3H5F3O2S
Molecular Weight162.13 g/mol
Exact Mass162.00
IUPAC Name1,1,1-trifluoropropane-2-sulfinic acid
SMILESCC(S(=O)O)C(F)(F)F
InChIInChI=1S/C3H5F3O2S/c1-2(9(7)8)3(4,5)6/h2H,1H3,(H,7,8)
InChIKeyAZNHGWXSTOMSNR-UHFFFAOYSA-N
XLogP1.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.13
LogP ≤ 51.16
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

1,2,2,2-tetrafluoroethanesulfinic acid
CID 57279877
ethane-1,1-disulfinic acid
CID 56623500
bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid
CID 71441894
1-sulfanylethanesulfinic acid
CID 57298371
2-[sulfino(trifluoromethyl)amino]propane
CID 57055946
(2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid
CID 170389689
azane;1,1,1-trifluoropropan-2-ol
CID 172812336
difluoromethanesulfinic acid;zinc
CID 140809876
2,2,3,3,4,4-hexafluoro-1-hydroxy-4-hydroxysulfanylbutane-1-sulfinic acid
CID 163606703
1-hydroxypropane-2-sulfinic acid
CID 57120946
butane-2-sulfinic acid
CID 12672761
1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid
CID 166882534

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropane-2-sulfinic acid?
The IUPAC name of 1,1,1-trifluoropropane-2-sulfinic acid (CID 90937368) is 1,1,1-trifluoropropane-2-sulfinic acid.
What is the SMILES notation for 1,1,1-trifluoropropane-2-sulfinic acid?
The canonical SMILES for 1,1,1-trifluoropropane-2-sulfinic acid is CC(S(=O)O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropane-2-sulfinic acid?
The InChIKey is AZNHGWXSTOMSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O2S/c1-2(9(7)8)3(4,5)6/h2H,1H3,(H,7,8).
What are the key properties of 1,1,1-trifluoropropane-2-sulfinic acid?
1,1,1-trifluoropropane-2-sulfinic acid has a molecular weight of 162.13 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropane-2-sulfinic acid is sourced from PubChem (CID 90937368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).