1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate

C30H10F2I9O11S- — CID 140828255

IUPAC1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate
SMILESO=C(Oc1cc(OC(=O)c2cc(I)cc(I)c2I)c(C(=O)OCC(F)(F)S(=O)(=O)[O-])c(OC(=O)c2cc(I)cc(I)c2I)c1)c1cc(I)cc(I)c1I
InChIInChI=1S/C30H11F2I9O11S/c31-30(32,53(46,47)48)9-49-29(45)22-20(51-27(43)15-2-11(34)5-18(37)24(15)40)7-13(50-26(42)14-1-10(33)4-17(36)23(14)39)8-21(22)52-28(44)16-3-12(35)6-19(38)25(16)41/h1-8H,9H2,(H,46,47,48)/p-1
InChIKeyWWHKPPIUWFGEGE-UHFFFAOYSA-M
MW1758.60 g/mol
LogP10.08
Rot. Bonds10

About 1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate

1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate (PubChem CID 140828255) has the molecular formula C30H10F2I9O11S- and a molecular weight of 1758.60 g/mol. Its IUPAC name is 1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate
PubChem CID140828255
Molecular FormulaC30H10F2I9O11S-
Molecular Weight1758.60 g/mol
Exact Mass1758.13
IUPAC Name1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate
SMILESO=C(Oc1cc(OC(=O)c2cc(I)cc(I)c2I)c(C(=O)OCC(F)(F)S(=O)(=O)[O-])c(OC(=O)c2cc(I)cc(I)c2I)c1)c1cc(I)cc(I)c1I
InChIInChI=1S/C30H11F2I9O11S/c31-30(32,53(46,47)48)9-49-29(45)22-20(51-27(43)15-2-11(34)5-18(37)24(15)40)7-13(50-26(42)14-1-10(33)4-17(36)23(14)39)8-21(22)52-28(44)16-3-12(35)6-19(38)25(16)41/h1-8H,9H2,(H,46,47,48)/p-1
InChIKeyWWHKPPIUWFGEGE-UHFFFAOYSA-M
XLogP10.08
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001758.60
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

8-(Benzyloxy)-2,2-dimethyl-5-[(trifluoromethyl)sulfonyl]-4H-1,3-benzodioxin-4-one
CID 15715411
[4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(E,1S)-7-[4-(oxan-2-yloxy)phenyl]-5-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]hept-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate
CID 23730416
[4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate
CID 101447840
Methyl 2-(methoxymethoxy)-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 166445553
2-Acetyl-3,5-bis(benzyloxy)phenyl benzoate
CID 15108676
ethyl 4-((7-((methylsulfonyl)oxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-3-yl)oxy)benzoate
CID 1998970
Methyl 2-methoxy-4-phenylmethoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 10764584
Benzyl 2,3,5-trifluoro-4,6-bis(phenylmethoxy)benzoate
CID 10696002
Methyl 4-(benzyloxy)-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
Methyl 2-(benzyloxy)-6-(((trifluoromethyl)sulfonyl)oxy)benzoate
CID 15658032
(Z)-3-benzylidene-4-oxochroman-7-yl trifluoromethanesulfonate
CID 18391370
Methyl 4-propan-2-yloxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 18398697

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate (CID 140828255) is 1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate is O=C(Oc1cc(OC(=O)c2cc(I)cc(I)c2I)c(C(=O)OCC(F)(F)S(=O)(=O)[O-])c(OC(=O)c2cc(I)cc(I)c2I)c1)c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate?
The InChIKey is WWHKPPIUWFGEGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H11F2I9O11S/c31-30(32,53(46,47)48)9-49-29(45)22-20(51-27(43)15-2-11(34)5-18(37)24(15)40)7-13(50-26(42)14-1-10(33)4-17(36)23(14)39)8-21(22)52-28(44)16-3-12(35)6-19(38)25(16)41/h1-8H,9H2,(H,46,47,48)/p-1.
What are the key properties of 1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate?
1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate has a molecular weight of 1758.60 g/mol, XLogP of 10.08, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxyethanesulfonate is sourced from PubChem (CID 140828255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).