1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid

C9H6F2I2O6S — CID 176755639

IUPAC1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1cc(O)c(I)cc1I
InChIInChI=1S/C9H6F2I2O6S/c10-9(11,20(16,17)18)3-19-8(15)4-1-7(14)6(13)2-5(4)12/h1-2,14H,3H2,(H,16,17,18)
InChIKeyBVCSLGXKEJAEBU-UHFFFAOYSA-N
MW534.01 g/mol
LogP2.24
Rot. Bonds4

About 1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid

1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid (PubChem CID 176755639) has the molecular formula C9H6F2I2O6S and a molecular weight of 534.01 g/mol. Its IUPAC name is 1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid
PubChem CID176755639
Molecular FormulaC9H6F2I2O6S
Molecular Weight534.01 g/mol
Exact Mass533.79
IUPAC Name1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1cc(O)c(I)cc1I
InChIInChI=1S/C9H6F2I2O6S/c10-9(11,20(16,17)18)3-19-8(15)4-1-7(14)6(13)2-5(4)12/h1-2,14H,3H2,(H,16,17,18)
InChIKeyBVCSLGXKEJAEBU-UHFFFAOYSA-N
XLogP2.24
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.01
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
CID 176808014
2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 170225303
1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid
CID 174259231
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid
CID 176755617
2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 177115370
1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid
CID 166044340
2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 59283776
1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid
CID 167388367
2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 166044239
1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129070107
ethyl 4-hydroxy-5-iodo-2-(trifluoromethyl)benzoate
CID 11068370

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid (CID 176755639) is 1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)c1cc(O)c(I)cc1I.
What is the InChIKey of 1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid?
The InChIKey is BVCSLGXKEJAEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2I2O6S/c10-9(11,20(16,17)18)3-19-8(15)4-1-7(14)6(13)2-5(4)12/h1-2,14H,3H2,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid?
1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid has a molecular weight of 534.01 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 176755639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).