1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane

C3HF6IO3S — CID 12730208

IUPAC1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane
SMILESO=S(=O)(F)OC(F)(F)C(I)C(F)(F)F
InChIInChI=1S/C3HF6IO3S/c4-2(5,6)1(10)3(7,8)13-14(9,11)12/h1H
InChIKeyRSMJNVXKARUKFG-UHFFFAOYSA-N
MW358.00 g/mol
LogP2.18
Rot. Bonds3

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

1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane (PubChem CID 12730208) has the molecular formula C3HF6IO3S and a molecular weight of 358.00 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane
PubChem CID12730208
Molecular FormulaC3HF6IO3S
Molecular Weight358.00 g/mol
Exact Mass357.86
IUPAC Name1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane
SMILESO=S(=O)(F)OC(F)(F)C(I)C(F)(F)F
InChIInChI=1S/C3HF6IO3S/c4-2(5,6)1(10)3(7,8)13-14(9,11)12/h1H
InChIKeyRSMJNVXKARUKFG-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.00
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane?
The IUPAC name of 1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane (CID 12730208) is 1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane?
The canonical SMILES for 1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane is O=S(=O)(F)OC(F)(F)C(I)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane?
The InChIKey is RSMJNVXKARUKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF6IO3S/c4-2(5,6)1(10)3(7,8)13-14(9,11)12/h1H.
What are the key properties of 1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane?
1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane has a molecular weight of 358.00 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-3-fluorosulfonyloxy-2-iodopropane is sourced from PubChem (CID 12730208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).