1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate

C16H12F2I3O7S- — CID 140828196

IUPAC1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate
SMILESO=C(OC1C=CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H13F2I3O7S/c17-16(18,29(24,25)26)7-27-14(22)8-1-3-10(4-2-8)28-15(23)11-5-9(19)6-12(20)13(11)21/h1,3,5-6,8,10H,2,4,7H2,(H,24,25,26)/p-1
InChIKeyOWZDAYLKSMTNLS-UHFFFAOYSA-M
MW767.04 g/mol
LogP3.67
Rot. Bonds6

About 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate (PubChem CID 140828196) has the molecular formula C16H12F2I3O7S- and a molecular weight of 767.04 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate
PubChem CID140828196
Molecular FormulaC16H12F2I3O7S-
Molecular Weight767.04 g/mol
Exact Mass766.74
IUPAC Name1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate
SMILESO=C(OC1C=CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H13F2I3O7S/c17-16(18,29(24,25)26)7-27-14(22)8-1-3-10(4-2-8)28-15(23)11-5-9(19)6-12(20)13(11)21/h1,3,5-6,8,10H,2,4,7H2,(H,24,25,26)/p-1
InChIKeyOWZDAYLKSMTNLS-UHFFFAOYSA-M
XLogP3.67
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.04
LogP ≤ 53.67
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': 'isolated_alkene', '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-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate (CID 140828196) is 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate is O=C(OC1C=CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate?
The InChIKey is OWZDAYLKSMTNLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13F2I3O7S/c17-16(18,29(24,25)26)7-27-14(22)8-1-3-10(4-2-8)28-15(23)11-5-9(19)6-12(20)13(11)21/h1,3,5-6,8,10H,2,4,7H2,(H,24,25,26)/p-1.
What are the key properties of 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate?
1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate has a molecular weight of 767.04 g/mol, XLogP of 3.67, 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-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 140828196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).