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

C30H10F2I9O11S- — CID 140841670

IUPAC1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate
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)/p-1
InChIKeyRDXGFPSGDVPYBX-UHFFFAOYSA-M
MW1758.60 g/mol
LogP10.08
Rot. Bonds10

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

1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate (PubChem CID 140841670) has the molecular formula C30H10F2I9O11S- and a molecular weight of 1758.60 g/mol. Its IUPAC name is 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate
PubChem CID140841670
Molecular FormulaC30H10F2I9O11S-
Molecular Weight1758.60 g/mol
Exact Mass1758.13
IUPAC Name1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate
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)/p-1
InChIKeyRDXGFPSGDVPYBX-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': '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

1,1-Difluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonic acid
CID 132267891
1,1,3,3,3-Pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
CID 134237550
2-[2,4-Bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid
CID 134237561
1,1-Difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
CID 134237570
3,3,3-Trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
CID 134237571
3,3,3-Trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
CID 134237583
2-[5-Tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 134237592
2-[3,5-Bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 134237594
1,1-Difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid
CID 134237595
1,1-Difluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonic acid
CID 134237613
1,1-Difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonic acid
CID 134237616
2-[3,5-Bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 134237620

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate (CID 140841670) is 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate 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]oxyethanesulfonate?
The InChIKey is RDXGFPSGDVPYBX-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate?
1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]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-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate is sourced from PubChem (CID 140841670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).