1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane

C3H3F4IO3S — CID 12730207

IUPAC1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane
SMILESO=S(=O)(F)OCC(I)C(F)(F)F
InChIInChI=1S/C3H3F4IO3S/c4-3(5,6)2(8)1-11-12(7,9)10/h2H,1H2
InChIKeyUONDVUYEJXQLJB-UHFFFAOYSA-N
MW322.02 g/mol
LogP1.58
Rot. Bonds3

About 1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane

1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane (PubChem CID 12730207) has the molecular formula C3H3F4IO3S and a molecular weight of 322.02 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane
PubChem CID12730207
Molecular FormulaC3H3F4IO3S
Molecular Weight322.02 g/mol
Exact Mass321.88
IUPAC Name1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane
SMILESO=S(=O)(F)OCC(I)C(F)(F)F
InChIInChI=1S/C3H3F4IO3S/c4-3(5,6)2(8)1-11-12(7,9)10/h2H,1H2
InChIKeyUONDVUYEJXQLJB-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.02
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Iodotrifluoroethyl fluorosulfate
CID 129811197
2-Iodo-3,3,3-trifluoropropyl fluosulfate
CID 129812197
(Fluosulfonyloxy)hexafluoropropane
CID 129879034
1,1,1,3,3-Pentafluoro-3-fluorosulfonyloxy-2-iodopropane
CID 12730208
1,1,2-Trifluoro-1-fluorosulfonyloxy-2-iodoethane
CID 12730211
1,1,2-Trifluoro-2-fluorosulfonyloxy-1-iodoethane
CID 12730214
1,1,1,2,2-Pentafluoro-3-fluorosulfonyloxypropane
CID 151752107
2-Iodo-3,3,3-trifluoropropyl chlorosulfate
CID 56776491
(2S)-3-chlorosulfonyloxy-1,1,1-trifluoro-2-iodopropane
CID 98115621
(2R)-3-chlorosulfonyloxy-1,1,1-trifluoro-2-iodopropane
CID 98115622

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane?
The IUPAC name of 1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane (CID 12730207) is 1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane.
What is the SMILES notation for 1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane?
The canonical SMILES for 1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane is O=S(=O)(F)OCC(I)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane?
The InChIKey is UONDVUYEJXQLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F4IO3S/c4-3(5,6)2(8)1-11-12(7,9)10/h2H,1H2.
What are the key properties of 1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane?
1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane has a molecular weight of 322.02 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-fluorosulfonyloxy-2-iodopropane is sourced from PubChem (CID 12730207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).