2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid

C9H5F2I3O5S — CID 170530876

IUPAC2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid
SMILESO=C(OC(F)(F)CS(=O)(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C9H5F2I3O5S/c10-9(11,3-20(16,17)18)19-8(15)5-1-4(12)2-6(13)7(5)14/h1-2H,3H2,(H,16,17,18)
InChIKeyHOWPNIFMUUYPMB-UHFFFAOYSA-N
MW643.91 g/mol
LogP3.14
Rot. Bonds4

About 2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid

2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid (PubChem CID 170530876) has the molecular formula C9H5F2I3O5S and a molecular weight of 643.91 g/mol. Its IUPAC name is 2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid
PubChem CID170530876
Molecular FormulaC9H5F2I3O5S
Molecular Weight643.91 g/mol
Exact Mass643.70
IUPAC Name2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid
SMILESO=C(OC(F)(F)CS(=O)(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C9H5F2I3O5S/c10-9(11,3-20(16,17)18)19-8(15)5-1-4(12)2-6(13)7(5)14/h1-2H,3H2,(H,16,17,18)
InChIKeyHOWPNIFMUUYPMB-UHFFFAOYSA-N
XLogP3.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.91
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic 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

2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid
CID 170531215
1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 155135734
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572
3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 166044366
3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
CID 134237637
2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 153471718
trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide
CID 162466853
2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid
CID 176596739
1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
CID 153471802
trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide
CID 162466934
2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609498
2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
CID 164747107

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid?
The IUPAC name of 2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid (CID 170530876) is 2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for 2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid?
The canonical SMILES for 2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid is O=C(OC(F)(F)CS(=O)(=O)O)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid?
The InChIKey is HOWPNIFMUUYPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2I3O5S/c10-9(11,3-20(16,17)18)19-8(15)5-1-4(12)2-6(13)7(5)14/h1-2H,3H2,(H,16,17,18).
What are the key properties of 2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid?
2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid has a molecular weight of 643.91 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 170530876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).