1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid

C30H11F2I9O11S — CID 134237623

IUPAC1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C30H11F2I9O11S/c31-30(32,53(46,47)48)9-49-26(42)13-7-15(28(44)51-24-19(38)3-11(34)4-20(24)39)16(29(45)52-25-21(40)5-12(35)6-22(25)41)8-14(13)27(43)50-23-17(36)1-10(33)2-18(23)37/h1-8H,9H2,(H,46,47,48)
InChIKeyRDXGFPSGDVPYBX-UHFFFAOYSA-N
MW1759.61 g/mol
LogP10.42
Rot. Bonds10

About 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid

1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid (PubChem CID 134237623) has the molecular formula C30H11F2I9O11S and a molecular weight of 1759.61 g/mol. Its IUPAC name is 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid
PubChem CID134237623
Molecular FormulaC30H11F2I9O11S
Molecular Weight1759.61 g/mol
Exact Mass1759.14
IUPAC Name1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C30H11F2I9O11S/c31-30(32,53(46,47)48)9-49-26(42)13-7-15(28(44)51-24-19(38)3-11(34)4-20(24)39)16(29(45)52-25-21(40)5-12(35)6-22(25)41)8-14(13)27(43)50-23-17(36)1-10(33)2-18(23)37/h1-8H,9H2,(H,46,47,48)
InChIKeyRDXGFPSGDVPYBX-UHFFFAOYSA-N
XLogP10.42
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001759.61
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid (CID 134237623) is 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I.
What is the InChIKey of 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid?
The InChIKey is RDXGFPSGDVPYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H11F2I9O11S/c31-30(32,53(46,47)48)9-49-26(42)13-7-15(28(44)51-24-19(38)3-11(34)4-20(24)39)16(29(45)52-25-21(40)5-12(35)6-22(25)41)8-14(13)27(43)50-23-17(36)1-10(33)2-18(23)37/h1-8H,9H2,(H,46,47,48).
What are the key properties of 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid has a molecular weight of 1759.61 g/mol, XLogP of 10.42, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 134237623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).