4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

C15H6F4IO7S- — CID 153471587

IUPAC4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(=O)Oc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1I
InChIInChI=1S/C15H7F4IO7S/c1-5(21)26-8-4-6(2-3-7(8)20)15(22)27-13-9(16)11(18)14(28(23,24)25)12(19)10(13)17/h2-4H,1H3,(H,23,24,25)/p-1
InChIKeyZSHXNJQMOQYFMG-UHFFFAOYSA-M
MW533.17 g/mol
LogP2.90
Rot. Bonds4

About 4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471587) has the molecular formula C15H6F4IO7S- and a molecular weight of 533.17 g/mol. Its IUPAC name is 4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID153471587
Molecular FormulaC15H6F4IO7S-
Molecular Weight533.17 g/mol
Exact Mass532.88
IUPAC Name4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(=O)Oc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1I
InChIInChI=1S/C15H7F4IO7S/c1-5(21)26-8-4-6(2-3-7(8)20)15(22)27-13-9(16)11(18)14(28(23,24)25)12(19)10(13)17/h2-4H,1H3,(H,23,24,25)/p-1
InChIKeyZSHXNJQMOQYFMG-UHFFFAOYSA-M
XLogP2.90
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.17
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
Sodium 4-((4-(cyanoethynyl)benzoyl)oxy)-2,3,5,6-tetrafluorobenzenesulfonate
CID 101899590
2,4,5-Trifluoro-3-methoxybenzoic acid, phenyl ester
CID 25029316
m-Methoxybenzoic acid, 3,5-difluorophenyl ester
CID 530761
2,4,5-Trifluoro-3-methoxybenzoic acid, 3,5-difluophenyl ester
CID 91730368
2,4,5-Trifluoro-3-methoxybenzoic acid, 3-methylphenyl ester
CID 91730444
3-Methoxy-2,4,5-trifluorobenzoic acid, 3-fluorophenyl ester
CID 91730374
Benzenesulfonyl chloride, 4-(benzoyloxy)-
CID 190100
Benzenesulfonic acid, 4-(benzoyloxy)-
CID 11022224
Pentafluorophenyl 4-sulfamoylbenzoate
CID 19096120
[3-(2,3,4,5,6-Pentafluorophenyl)sulfanylcarbonylphenyl] acetate
CID 56993244
5-(2,4-Difluoro-phenoxy)-2-iodo-benzoic acid methyl ester
CID 57797518

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471587) is 4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is CC(=O)Oc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1I.
What is the InChIKey of 4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is ZSHXNJQMOQYFMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H7F4IO7S/c1-5(21)26-8-4-6(2-3-7(8)20)15(22)27-13-9(16)11(18)14(28(23,24)25)12(19)10(13)17/h2-4H,1H3,(H,23,24,25)/p-1.
What are the key properties of 4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 533.17 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).