1,1,1-trifluoropropane-2-sulfinate

C3H4F3O2S- — CID 90937367

IUPAC1,1,1-trifluoropropane-2-sulfinate
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)/p-1
InChIKeyAZNHGWXSTOMSNR-UHFFFAOYSA-M
MW161.12 g/mol
LogP0.82
Rot. Bonds1

About 1,1,1-trifluoropropane-2-sulfinate

1,1,1-trifluoropropane-2-sulfinate (PubChem CID 90937367) has the molecular formula C3H4F3O2S- and a molecular weight of 161.12 g/mol. Its IUPAC name is 1,1,1-trifluoropropane-2-sulfinate.

Molecular Properties

Compound Name1,1,1-trifluoropropane-2-sulfinate
PubChem CID90937367
Molecular FormulaC3H4F3O2S-
Molecular Weight161.12 g/mol
Exact Mass160.99
IUPAC Name1,1,1-trifluoropropane-2-sulfinate
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)/p-1
InChIKeyAZNHGWXSTOMSNR-UHFFFAOYSA-M
XLogP0.82
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.12
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropane-2-sulfinate?
The IUPAC name of 1,1,1-trifluoropropane-2-sulfinate (CID 90937367) is 1,1,1-trifluoropropane-2-sulfinate.
What is the SMILES notation for 1,1,1-trifluoropropane-2-sulfinate?
The canonical SMILES for 1,1,1-trifluoropropane-2-sulfinate is CC(S(=O)[O-])C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropane-2-sulfinate?
The InChIKey is AZNHGWXSTOMSNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5F3O2S/c1-2(9(7)8)3(4,5)6/h2H,1H3,(H,7,8)/p-1.
What are the key properties of 1,1,1-trifluoropropane-2-sulfinate?
1,1,1-trifluoropropane-2-sulfinate has a molecular weight of 161.12 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropane-2-sulfinate is sourced from PubChem (CID 90937367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).