2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate

C16H10F2I3O5S- — CID 176605049

IUPAC2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
SMILESCC(C)c1cc(OC(=O)c2cc(I)cc(I)c2I)c(F)c(F)c1S(=O)(=O)[O-]
InChIInChI=1S/C16H11F2I3O5S/c1-6(2)8-5-11(12(17)13(18)15(8)27(23,24)25)26-16(22)9-3-7(19)4-10(20)14(9)21/h3-6H,1-2H3,(H,23,24,25)/p-1
InChIKeyLYFKUKCITBEEDV-UHFFFAOYSA-M
MW733.03 g/mol
LogP5.03
Rot. Bonds4

About 2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate

2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate (PubChem CID 176605049) has the molecular formula C16H10F2I3O5S- and a molecular weight of 733.03 g/mol. Its IUPAC name is 2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
PubChem CID176605049
Molecular FormulaC16H10F2I3O5S-
Molecular Weight733.03 g/mol
Exact Mass732.74
IUPAC Name2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
SMILESCC(C)c1cc(OC(=O)c2cc(I)cc(I)c2I)c(F)c(F)c1S(=O)(=O)[O-]
InChIInChI=1S/C16H11F2I3O5S/c1-6(2)8-5-11(12(17)13(18)15(8)27(23,24)25)26-16(22)9-3-7(19)4-10(20)14(9)21/h3-6H,1-2H3,(H,23,24,25)/p-1
InChIKeyLYFKUKCITBEEDV-UHFFFAOYSA-M
XLogP5.03
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.03
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(4-Ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
4-Benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89153408
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644
4-[3,5-Di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89752645
2,6-Diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonic acid
CID 118048577
2,3,4,5-Tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid
CID 118198311
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
2,6-Diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate
CID 140673030
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
CID 149422444
1,1-Difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid
CID 153287467

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate (CID 176605049) is 2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate is CC(C)c1cc(OC(=O)c2cc(I)cc(I)c2I)c(F)c(F)c1S(=O)(=O)[O-].
What is the InChIKey of 2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
The InChIKey is LYFKUKCITBEEDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11F2I3O5S/c1-6(2)8-5-11(12(17)13(18)15(8)27(23,24)25)26-16(22)9-3-7(19)4-10(20)14(9)21/h3-6H,1-2H3,(H,23,24,25)/p-1.
What are the key properties of 2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate?
2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate has a molecular weight of 733.03 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 176605049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).