3,4,4-trifluoro-2-methylbutane-2-sulfinate

C5H8F3O2S- — CID 89437406

IUPAC3,4,4-trifluoro-2-methylbutane-2-sulfinate
SMILESCC(C)(C(F)C(F)F)S(=O)[O-]
InChIInChI=1S/C5H9F3O2S/c1-5(2,11(9)10)3(6)4(7)8/h3-4H,1-2H3,(H,9,10)/p-1
InChIKeyDJEYUMMNZHQWDP-UHFFFAOYSA-M
MW189.18 g/mol
LogP1.25
Rot. Bonds3

About 3,4,4-trifluoro-2-methylbutane-2-sulfinate

3,4,4-trifluoro-2-methylbutane-2-sulfinate (PubChem CID 89437406) has the molecular formula C5H8F3O2S- and a molecular weight of 189.18 g/mol. Its IUPAC name is 3,4,4-trifluoro-2-methylbutane-2-sulfinate.

Molecular Properties

Compound Name3,4,4-trifluoro-2-methylbutane-2-sulfinate
PubChem CID89437406
Molecular FormulaC5H8F3O2S-
Molecular Weight189.18 g/mol
Exact Mass189.02
IUPAC Name3,4,4-trifluoro-2-methylbutane-2-sulfinate
SMILESCC(C)(C(F)C(F)F)S(=O)[O-]
InChIInChI=1S/C5H9F3O2S/c1-5(2,11(9)10)3(6)4(7)8/h3-4H,1-2H3,(H,9,10)/p-1
InChIKeyDJEYUMMNZHQWDP-UHFFFAOYSA-M
XLogP1.25
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 51.25
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 3,4,4-trifluoro-2-methylbutane-2-sulfinate?
The IUPAC name of 3,4,4-trifluoro-2-methylbutane-2-sulfinate (CID 89437406) is 3,4,4-trifluoro-2-methylbutane-2-sulfinate.
What is the SMILES notation for 3,4,4-trifluoro-2-methylbutane-2-sulfinate?
The canonical SMILES for 3,4,4-trifluoro-2-methylbutane-2-sulfinate is CC(C)(C(F)C(F)F)S(=O)[O-].
What is the InChIKey of 3,4,4-trifluoro-2-methylbutane-2-sulfinate?
The InChIKey is DJEYUMMNZHQWDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9F3O2S/c1-5(2,11(9)10)3(6)4(7)8/h3-4H,1-2H3,(H,9,10)/p-1.
What are the key properties of 3,4,4-trifluoro-2-methylbutane-2-sulfinate?
3,4,4-trifluoro-2-methylbutane-2-sulfinate has a molecular weight of 189.18 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluoro-2-methylbutane-2-sulfinate is sourced from PubChem (CID 89437406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).