1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid

C10H9F2IO5S — CID 176808014

IUPAC1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
SMILESCc1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)cc1I
InChIInChI=1S/C10H9F2IO5S/c1-6-2-3-7(4-8(6)13)9(14)18-5-10(11,12)19(15,16)17/h2-4H,5H2,1H3,(H,15,16,17)
InChIKeyKWHVFZPOOKJUKU-UHFFFAOYSA-N
MW406.14 g/mol
LogP2.24
Rot. Bonds4

About 1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid

1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid (PubChem CID 176808014) has the molecular formula C10H9F2IO5S and a molecular weight of 406.14 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
PubChem CID176808014
Molecular FormulaC10H9F2IO5S
Molecular Weight406.14 g/mol
Exact Mass405.92
IUPAC Name1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
SMILESCc1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)cc1I
InChIInChI=1S/C10H9F2IO5S/c1-6-2-3-7(4-8(6)13)9(14)18-5-10(11,12)19(15,16)17/h2-4H,5H2,1H3,(H,15,16,17)
InChIKeyKWHVFZPOOKJUKU-UHFFFAOYSA-N
XLogP2.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.14
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-(3-iodo-4-methylbenzoyl)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

1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid
CID 164728165
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid
CID 170402074
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid
CID 176755639
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129070107
2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 177115370
1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid
CID 164777509
2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 176765857
2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 170225303
2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 166044239
3-(4-chloro-3-iodobenzoyl)oxy-2,2-difluoropropanoic acid
CID 156523074

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid (CID 176808014) is 1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid is Cc1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)cc1I.
What is the InChIKey of 1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid?
The InChIKey is KWHVFZPOOKJUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2IO5S/c1-6-2-3-7(4-8(6)13)9(14)18-5-10(11,12)19(15,16)17/h2-4H,5H2,1H3,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid?
1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid has a molecular weight of 406.14 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 176808014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).