1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate

C16H14F2I3O7S- — CID 140828192

IUPAC1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate
SMILESO=C(OC1CCC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H15F2I3O7S/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/h5-6,8,10H,1-4,7H2,(H,24,25,26)/p-1
InChIKeyCLNVUOWLQRTXMV-UHFFFAOYSA-M
MW769.06 g/mol
LogP3.90
Rot. Bonds6

About 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate

1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate (PubChem CID 140828192) has the molecular formula C16H14F2I3O7S- and a molecular weight of 769.06 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate
PubChem CID140828192
Molecular FormulaC16H14F2I3O7S-
Molecular Weight769.06 g/mol
Exact Mass768.76
IUPAC Name1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate
SMILESO=C(OC1CCC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H15F2I3O7S/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/h5-6,8,10H,1-4,7H2,(H,24,25,26)/p-1
InChIKeyCLNVUOWLQRTXMV-UHFFFAOYSA-M
XLogP3.90
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.06
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate (CID 140828192) is 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate is O=C(OC1CCC(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)oxycyclohexanecarbonyl]oxyethanesulfonate?
The InChIKey is CLNVUOWLQRTXMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15F2I3O7S/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/h5-6,8,10H,1-4,7H2,(H,24,25,26)/p-1.
What are the key properties of 1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate?
1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate has a molecular weight of 769.06 g/mol, XLogP of 3.90, 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)oxycyclohexanecarbonyl]oxyethanesulfonate is sourced from PubChem (CID 140828192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).