3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide

C7H7F6IO3S — CID 102722943

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide
SMILESO=S1(=O)CC(I)C(OC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C7H7F6IO3S/c8-6(9,10)5(7(11,12)13)17-4-2-18(15,16)1-3(4)14/h3-5H,1-2H2
InChIKeySUOIUYNVRIZJQZ-UHFFFAOYSA-N
MW412.09 g/mol
LogP2.10
Rot. Bonds2

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide (PubChem CID 102722943) has the molecular formula C7H7F6IO3S and a molecular weight of 412.09 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide
PubChem CID102722943
Molecular FormulaC7H7F6IO3S
Molecular Weight412.09 g/mol
Exact Mass411.91
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide
SMILESO=S1(=O)CC(I)C(OC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C7H7F6IO3S/c8-6(9,10)5(7(11,12)13)17-4-2-18(15,16)1-3(4)14/h3-5H,1-2H2
InChIKeySUOIUYNVRIZJQZ-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.09
LogP ≤ 52.10
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'}

Analyze 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide (CID 102722943) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide is O=S1(=O)CC(I)C(OC(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide?
The InChIKey is SUOIUYNVRIZJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6IO3S/c8-6(9,10)5(7(11,12)13)17-4-2-18(15,16)1-3(4)14/h3-5H,1-2H2.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide?
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide has a molecular weight of 412.09 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-iodothiolane 1,1-dioxide is sourced from PubChem (CID 102722943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).