2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate

C23H9F2I6O9S- — CID 140828204

IUPAC2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(OC(=O)c2cc(I)cc(I)c2I)cc(OC(=O)c2cc(I)cc(I)c2I)c1
InChIInChI=1S/C23H10F2I6O9S/c24-23(25,41(35,36)37)8-38-20(32)9-1-12(39-21(33)14-3-10(26)5-16(28)18(14)30)7-13(2-9)40-22(34)15-4-11(27)6-17(29)19(15)31/h1-7H,8H2,(H,35,36,37)/p-1
InChIKeyRKKTYDCACZFMDV-UHFFFAOYSA-M
MW1260.80 g/mol
LogP7.05
Rot. Bonds8

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 140828204) has the molecular formula C23H9F2I6O9S- and a molecular weight of 1260.80 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
PubChem CID140828204
Molecular FormulaC23H9F2I6O9S-
Molecular Weight1260.80 g/mol
Exact Mass1260.42
IUPAC Name2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(OC(=O)c2cc(I)cc(I)c2I)cc(OC(=O)c2cc(I)cc(I)c2I)c1
InChIInChI=1S/C23H10F2I6O9S/c24-23(25,41(35,36)37)8-38-20(32)9-1-12(39-21(33)14-3-10(26)5-16(28)18(14)30)7-13(2-9)40-22(34)15-4-11(27)6-17(29)19(15)31/h1-7H,8H2,(H,35,36,37)/p-1
InChIKeyRKKTYDCACZFMDV-UHFFFAOYSA-M
XLogP7.05
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.80
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate (CID 140828204) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(OC(=O)c2cc(I)cc(I)c2I)cc(OC(=O)c2cc(I)cc(I)c2I)c1.
What is the InChIKey of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is RKKTYDCACZFMDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H10F2I6O9S/c24-23(25,41(35,36)37)8-38-20(32)9-1-12(39-21(33)14-3-10(26)5-16(28)18(14)30)7-13(2-9)40-22(34)15-4-11(27)6-17(29)19(15)31/h1-7H,8H2,(H,35,36,37)/p-1.
What are the key properties of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate?
2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 1260.80 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140828204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).