2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid

C17H12F2I2O8S2 — CID 177115370

IUPAC2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
SMILESC=Cc1ccc(S(=O)(=O)Oc2c(I)cc(C(=O)OCC(F)(F)S(=O)(=O)O)cc2I)cc1
InChIInChI=1S/C17H12F2I2O8S2/c1-2-10-3-5-12(6-4-10)30(23,24)29-15-13(20)7-11(8-14(15)21)16(22)28-9-17(18,19)31(25,26)27/h2-8H,1,9H2,(H,25,26,27)
InChIKeyVEGDZNKFEDNBRP-UHFFFAOYSA-N
MW700.21 g/mol
LogP3.94
Rot. Bonds8

About 2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid

2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 177115370) has the molecular formula C17H12F2I2O8S2 and a molecular weight of 700.21 g/mol. Its IUPAC name is 2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID177115370
Molecular FormulaC17H12F2I2O8S2
Molecular Weight700.21 g/mol
Exact Mass699.80
IUPAC Name2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
SMILESC=Cc1ccc(S(=O)(=O)Oc2c(I)cc(C(=O)OCC(F)(F)S(=O)(=O)O)cc2I)cc1
InChIInChI=1S/C17H12F2I2O8S2/c1-2-10-3-5-12(6-4-10)30(23,24)29-15-13(20)7-11(8-14(15)21)16(22)28-9-17(18,19)31(25,26)27/h2-8H,1,9H2,(H,25,26,27)
InChIKeyVEGDZNKFEDNBRP-UHFFFAOYSA-N
XLogP3.94
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid (CID 177115370) is 2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid is C=Cc1ccc(S(=O)(=O)Oc2c(I)cc(C(=O)OCC(F)(F)S(=O)(=O)O)cc2I)cc1.
What is the InChIKey of 2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is VEGDZNKFEDNBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2I2O8S2/c1-2-10-3-5-12(6-4-10)30(23,24)29-15-13(20)7-11(8-14(15)21)16(22)28-9-17(18,19)31(25,26)27/h2-8H,1,9H2,(H,25,26,27).
What are the key properties of 2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid?
2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 700.21 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 177115370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).