3,3,3-trifluoroprop-1-enyl sulfite

C3H2F3O3S- — CID 174870131

IUPAC3,3,3-trifluoroprop-1-enyl sulfite
SMILESO=S([O-])OC=CC(F)(F)F
InChIInChI=1S/C3H3F3O3S/c4-3(5,6)1-2-9-10(7)8/h1-2H,(H,7,8)/p-1
InChIKeyCNUBBNUWSWAFPC-UHFFFAOYSA-M
MW175.11 g/mol
LogP0.87
Rot. Bonds2

About 3,3,3-trifluoroprop-1-enyl sulfite

3,3,3-trifluoroprop-1-enyl sulfite (PubChem CID 174870131) has the molecular formula C3H2F3O3S- and a molecular weight of 175.11 g/mol. Its IUPAC name is 3,3,3-trifluoroprop-1-enyl sulfite.

Molecular Properties

Compound Name3,3,3-trifluoroprop-1-enyl sulfite
PubChem CID174870131
Molecular FormulaC3H2F3O3S-
Molecular Weight175.11 g/mol
Exact Mass174.97
IUPAC Name3,3,3-trifluoroprop-1-enyl sulfite
SMILESO=S([O-])OC=CC(F)(F)F
InChIInChI=1S/C3H3F3O3S/c4-3(5,6)1-2-9-10(7)8/h1-2H,(H,7,8)/p-1
InChIKeyCNUBBNUWSWAFPC-UHFFFAOYSA-M
XLogP0.87
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.11
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoroprop-1-enyl sulfite?
The IUPAC name of 3,3,3-trifluoroprop-1-enyl sulfite (CID 174870131) is 3,3,3-trifluoroprop-1-enyl sulfite.
What is the SMILES notation for 3,3,3-trifluoroprop-1-enyl sulfite?
The canonical SMILES for 3,3,3-trifluoroprop-1-enyl sulfite is O=S([O-])OC=CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoroprop-1-enyl sulfite?
The InChIKey is CNUBBNUWSWAFPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H3F3O3S/c4-3(5,6)1-2-9-10(7)8/h1-2H,(H,7,8)/p-1.
What are the key properties of 3,3,3-trifluoroprop-1-enyl sulfite?
3,3,3-trifluoroprop-1-enyl sulfite has a molecular weight of 175.11 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoroprop-1-enyl sulfite is sourced from PubChem (CID 174870131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).