2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate

C17H10F2I3O7S- — CID 153471629

IUPAC2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate
SMILESO=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1cc(F)c(S(=O)(=O)[O-])c(F)c1
InChIInChI=1S/C17H11F2I3O7S/c18-11-6-9(7-12(19)16(11)30(25,26)27)29-14(23)2-1-3-28-17(24)10-4-8(20)5-13(21)15(10)22/h4-7H,1-3H2,(H,25,26,27)/p-1
InChIKeyCVAUWIHQIRRENG-UHFFFAOYSA-M
MW777.03 g/mol
LogP4.23
Rot. Bonds7

About 2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate

2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate (PubChem CID 153471629) has the molecular formula C17H10F2I3O7S- and a molecular weight of 777.03 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate.

Molecular Properties

Compound Name2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate
PubChem CID153471629
Molecular FormulaC17H10F2I3O7S-
Molecular Weight777.03 g/mol
Exact Mass776.73
IUPAC Name2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate
SMILESO=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1cc(F)c(S(=O)(=O)[O-])c(F)c1
InChIInChI=1S/C17H11F2I3O7S/c18-11-6-9(7-12(19)16(11)30(25,26)27)29-14(23)2-1-3-28-17(24)10-4-8(20)5-13(21)15(10)22/h4-7H,1-3H2,(H,25,26,27)/p-1
InChIKeyCVAUWIHQIRRENG-UHFFFAOYSA-M
XLogP4.23
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.03
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
Benzenesulfonyl chloride, 4-(benzoyloxy)-
CID 190100
Benzenesulfonic acid, 4-(benzoyloxy)-
CID 11022224
[4-(4-Methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
CID 22081625
2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-(2-phenylethoxy)but-2-enoyl]oxybenzenesulfonic acid
CID 58078955
4-(4-Ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
2,3,5,6-tetrafluoro-4-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxybenzenesulfonic acid
CID 58364040
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
(2,3,5,6-Tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate
CID 58961905
[2,3,5,6-Tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate
CID 58961906
1,1-Difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283735

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate?
The IUPAC name of 2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate (CID 153471629) is 2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate.
What is the SMILES notation for 2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate?
The canonical SMILES for 2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate is O=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1cc(F)c(S(=O)(=O)[O-])c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate?
The InChIKey is CVAUWIHQIRRENG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11F2I3O7S/c18-11-6-9(7-12(19)16(11)30(25,26)27)29-14(23)2-1-3-28-17(24)10-4-8(20)5-13(21)15(10)22/h4-7H,1-3H2,(H,25,26,27)/p-1.
What are the key properties of 2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate?
2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate has a molecular weight of 777.03 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate is sourced from PubChem (CID 153471629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).