2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate

C18H11F2I2O8S- — CID 177295117

IUPAC2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate
SMILESC=Cc1ccc(O)c(C(=O)Oc2c(I)cc(I)cc2C(=O)OCC(F)(F)S(=O)(=O)[O-])c1
InChIInChI=1S/C18H12F2I2O8S/c1-2-9-3-4-14(23)11(5-9)17(25)30-15-12(6-10(21)7-13(15)22)16(24)29-8-18(19,20)31(26,27)28/h2-7,23H,1,8H2,(H,26,27,28)/p-1
InChIKeyISQKPYOXTRHGOP-UHFFFAOYSA-M
MW679.15 g/mol
LogP3.76
Rot. Bonds7

About 2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate

2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 177295117) has the molecular formula C18H11F2I2O8S- and a molecular weight of 679.15 g/mol. Its IUPAC name is 2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate
PubChem CID177295117
Molecular FormulaC18H11F2I2O8S-
Molecular Weight679.15 g/mol
Exact Mass678.82
IUPAC Name2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate
SMILESC=Cc1ccc(O)c(C(=O)Oc2c(I)cc(I)cc2C(=O)OCC(F)(F)S(=O)(=O)[O-])c1
InChIInChI=1S/C18H12F2I2O8S/c1-2-9-3-4-14(23)11(5-9)17(25)30-15-12(6-10(21)7-13(15)22)16(24)29-8-18(19,20)31(26,27)28/h2-7,23H,1,8H2,(H,26,27,28)/p-1
InChIKeyISQKPYOXTRHGOP-UHFFFAOYSA-M
XLogP3.76
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.15
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-diiodo-2-[2-(1-phenylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluoroethanesulfonate
CID 176755630
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate
CID 166044355
2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate
CID 59283783
2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate
CID 176845935
2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 177115370
4-[3,5-diiodo-2-[2-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxybenzoyl]oxy-1,1-difluorobutane-1-sulfonate
CID 176755602
3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate
CID 162452079
2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate
CID 160973805
1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
CID 166044267
2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 176765857
1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate (CID 177295117) is 2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate is C=Cc1ccc(O)c(C(=O)Oc2c(I)cc(I)cc2C(=O)OCC(F)(F)S(=O)(=O)[O-])c1.
What is the InChIKey of 2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is ISQKPYOXTRHGOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12F2I2O8S/c1-2-9-3-4-14(23)11(5-9)17(25)30-15-12(6-10(21)7-13(15)22)16(24)29-8-18(19,20)31(26,27)28/h2-7,23H,1,8H2,(H,26,27,28)/p-1.
What are the key properties of 2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate?
2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 679.15 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 177295117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).