[(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite

C3H3F3O6S2 — CID 90465538

IUPAC[(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite
SMILESO=S(O)O/C=C(/OS(=O)O)C(F)(F)F
InChIInChI=1S/C3H3F3O6S2/c4-3(5,6)2(12-14(9)10)1-11-13(7)8/h1H,(H,7,8)(H,9,10)/b2-1+
InChIKeyUFLHSBVBWYKUKI-OWOJBTEDSA-N
MW256.18 g/mol
LogP0.70
Rot. Bonds4

About [(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite

[(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite (PubChem CID 90465538) has the molecular formula C3H3F3O6S2 and a molecular weight of 256.18 g/mol. Its IUPAC name is [(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite.

Molecular Properties

Compound Name[(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite
PubChem CID90465538
Molecular FormulaC3H3F3O6S2
Molecular Weight256.18 g/mol
Exact Mass255.93
IUPAC Name[(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite
SMILESO=S(O)O/C=C(/OS(=O)O)C(F)(F)F
InChIInChI=1S/C3H3F3O6S2/c4-3(5,6)2(12-14(9)10)1-11-13(7)8/h1H,(H,7,8)(H,9,10)/b2-1+
InChIKeyUFLHSBVBWYKUKI-OWOJBTEDSA-N
XLogP0.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-aminoethenyl hydrogen sulfite
CID 174363043
disulfino (Z)-but-2-enedioate
CID 174905476
2-fluoropropan-2-yl hydrogen sulfite
CID 87625431
sulfino methanimidate
CID 174318136
buta-1,3-dien-2-yl hydrogen sulfite
CID 141209681
(E)-3,3,3-trifluoro-1,2-dimethoxyprop-1-ene
CID 130311890
1,2,2,2-tetrafluoroethanesulfinic acid
CID 57279877
acetaldehyde;amino hydrogen sulfite
CID 87411142
1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate
CID 175534100
1,1,1,3,3,3-hexafluoropropan-2-one;sulfur trioxide
CID 174432206
silver;sulfino hydrogen sulfite
CID 174707247
1,1,1-trifluoropropane-2-sulfinic acid
CID 90937368

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite?
The IUPAC name of [(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite (CID 90465538) is [(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite.
What is the SMILES notation for [(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite?
The canonical SMILES for [(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite is O=S(O)O/C=C(/OS(=O)O)C(F)(F)F.
What is the InChIKey of [(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite?
The InChIKey is UFLHSBVBWYKUKI-OWOJBTEDSA-N. The full InChI is InChI=1S/C3H3F3O6S2/c4-3(5,6)2(12-14(9)10)1-11-13(7)8/h1H,(H,7,8)(H,9,10)/b2-1+.
What are the key properties of [(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite?
[(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite has a molecular weight of 256.18 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3,3-trifluoro-1-sulfinooxyprop-1-en-2-yl] hydrogen sulfite is sourced from PubChem (CID 90465538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).