2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate

C16H3F4I4O6- — CID 153468023

IUPAC2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate
SMILESCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F
InChIInChI=1S/C16H4F4I4O6/c1-29-15(27)2-3(10(22)12(24)11(23)9(2)21)16(28)30-13-7(19)5(17)4(14(25)26)6(18)8(13)20/h1H3,(H,25,26)/p-1
InChIKeyZXSSMTRPLHVDIK-UHFFFAOYSA-M
MW874.80 g/mol
LogP4.03
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate

2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate (PubChem CID 153468023) has the molecular formula C16H3F4I4O6- and a molecular weight of 874.80 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate
PubChem CID153468023
Molecular FormulaC16H3F4I4O6-
Molecular Weight874.80 g/mol
Exact Mass874.61
IUPAC Name2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate
SMILESCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F
InChIInChI=1S/C16H4F4I4O6/c1-29-15(27)2-3(10(22)12(24)11(23)9(2)21)16(28)30-13-7(19)5(17)4(14(25)26)6(18)8(13)20/h1H3,(H,25,26)/p-1
InChIKeyZXSSMTRPLHVDIK-UHFFFAOYSA-M
XLogP4.03
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500874.80
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate (CID 153468023) is 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate is COC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate?
The InChIKey is ZXSSMTRPLHVDIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H4F4I4O6/c1-29-15(27)2-3(10(22)12(24)11(23)9(2)21)16(28)30-13-7(19)5(17)4(14(25)26)6(18)8(13)20/h1H3,(H,25,26)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate?
2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate has a molecular weight of 874.80 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzoate is sourced from PubChem (CID 153468023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).