1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate

C17H14F2I3O7S- — CID 140828195

IUPAC1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
SMILESO=C(OC1CC2CC1CC2C(=O)OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C17H15F2I3O7S/c18-17(19,30(25,26)27)6-28-15(23)10-2-8-1-7(10)3-13(8)29-16(24)11-4-9(20)5-12(21)14(11)22/h4-5,7-8,10,13H,1-3,6H2,(H,25,26,27)/p-1
InChIKeyIMSQNFCTAYGLFX-UHFFFAOYSA-M
MW781.07 g/mol
LogP3.75
Rot. Bonds6

About 1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate (PubChem CID 140828195) has the molecular formula C17H14F2I3O7S- and a molecular weight of 781.07 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
PubChem CID140828195
Molecular FormulaC17H14F2I3O7S-
Molecular Weight781.07 g/mol
Exact Mass780.76
IUPAC Name1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
SMILESO=C(OC1CC2CC1CC2C(=O)OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C17H15F2I3O7S/c18-17(19,30(25,26)27)6-28-15(23)10-2-8-1-7(10)3-13(8)29-16(24)11-4-9(20)5-12(21)14(11)22/h4-5,7-8,10,13H,1-3,6H2,(H,25,26,27)/p-1
InChIKeyIMSQNFCTAYGLFX-UHFFFAOYSA-M
XLogP3.75
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500781.07
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate
CID 167388477
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 153471763
1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid
CID 167388306
4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
CID 153471751
1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate
CID 156684092
1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate
CID 167388521
2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
CID 167653424
2-[4-[ethyl-(2,3,5-triiodobenzoyl)amino]butanoyloxy]-1,1-difluoroethanesulfonate
CID 167388432
trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide
CID 162466934
6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate
CID 140821743
1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid
CID 156683992

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate (CID 140828195) is 1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate is O=C(OC1CC2CC1CC2C(=O)OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate?
The InChIKey is IMSQNFCTAYGLFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15F2I3O7S/c18-17(19,30(25,26)27)6-28-15(23)10-2-8-1-7(10)3-13(8)29-16(24)11-4-9(20)5-12(21)14(11)22/h4-5,7-8,10,13H,1-3,6H2,(H,25,26,27)/p-1.
What are the key properties of 1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate?
1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate has a molecular weight of 781.07 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 140828195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).