1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate

C3HF6O3S- — CID 91328420

IUPAC1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate
SMILESO=S([O-])C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C3H2F6O3S/c4-1(12-3(7,8)9)2(5,6)13(10)11/h1H,(H,10,11)/p-1
InChIKeyCXINYYAWDJARGH-UHFFFAOYSA-M
MW231.09 g/mol
LogP1.29
Rot. Bonds3

About 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate

1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate (PubChem CID 91328420) has the molecular formula C3HF6O3S- and a molecular weight of 231.09 g/mol. Its IUPAC name is 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate.

Molecular Properties

Compound Name1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate
PubChem CID91328420
Molecular FormulaC3HF6O3S-
Molecular Weight231.09 g/mol
Exact Mass230.96
IUPAC Name1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate
SMILESO=S([O-])C(F)(F)C(F)OC(F)(F)F
InChIInChI=1S/C3H2F6O3S/c4-1(12-3(7,8)9)2(5,6)13(10)11/h1H,(H,10,11)/p-1
InChIKeyCXINYYAWDJARGH-UHFFFAOYSA-M
XLogP1.29
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate?
The IUPAC name of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate (CID 91328420) is 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate.
What is the SMILES notation for 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate?
The canonical SMILES for 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate is O=S([O-])C(F)(F)C(F)OC(F)(F)F.
What is the InChIKey of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate?
The InChIKey is CXINYYAWDJARGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H2F6O3S/c4-1(12-3(7,8)9)2(5,6)13(10)11/h1H,(H,10,11)/p-1.
What are the key properties of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate?
1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate has a molecular weight of 231.09 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfinate is sourced from PubChem (CID 91328420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).