1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid

C3H4F3IO4S — CID 149060703

IUPAC1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid
SMILESO=S(=O)(O)C(COI)C(F)(F)F
InChIInChI=1S/C3H4F3IO4S/c4-3(5,6)2(1-11-7)12(8,9)10/h2H,1H2,(H,8,9,10)
InChIKeyQLULHABXEHJMGS-UHFFFAOYSA-N
MW320.03 g/mol
LogP1.17
Rot. Bonds3

About 1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid

1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid (PubChem CID 149060703) has the molecular formula C3H4F3IO4S and a molecular weight of 320.03 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid
PubChem CID149060703
Molecular FormulaC3H4F3IO4S
Molecular Weight320.03 g/mol
Exact Mass319.88
IUPAC Name1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid
SMILESO=S(=O)(O)C(COI)C(F)(F)F
InChIInChI=1S/C3H4F3IO4S/c4-3(5,6)2(1-11-7)12(8,9)10/h2H,1H2,(H,8,9,10)
InChIKeyQLULHABXEHJMGS-UHFFFAOYSA-N
XLogP1.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.03
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

sulfuric acid;2,2,2-trifluoroethanol
CID 172737792
propane-1,3-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
CID 87127924
1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid
CID 175014892
1,1,1,3,3,3-hexafluoropropan-2-ol;sulfuric acid
CID 146471813
1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid
CID 90922926
1,1,1-trifluoropentane-2-sulfonamide
CID 114827591
1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate
CID 151065155
6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid)
CID 87415779
(2R)-3-chlorosulfonyloxy-1,1,1-trifluoro-2-iodopropane
CID 98115622
propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
CID 87128167
5,5-dipropyloctane-4-sulfonic acid
CID 175559020
1,1,2,2-tetrafluoro-2-(1,2,2,2-tetrafluoroethoxy)ethanesulfonic acid
CID 87285272

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid?
The IUPAC name of 1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid (CID 149060703) is 1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid?
The canonical SMILES for 1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid is O=S(=O)(O)C(COI)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid?
The InChIKey is QLULHABXEHJMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F3IO4S/c4-3(5,6)2(1-11-7)12(8,9)10/h2H,1H2,(H,8,9,10).
What are the key properties of 1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid?
1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid has a molecular weight of 320.03 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-iodooxypropane-2-sulfonic acid is sourced from PubChem (CID 149060703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).