4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C20H12F4I4O7S — CID 147118933

IUPAC4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCCCC1
InChIInChI=1S/C20H12F4I4O7S/c21-9-11(23)18(36(31,32)33)12(24)10(22)17(9)35-20(30)8-7(13(25)15(27)16(28)14(8)26)19(29)34-6-4-2-1-3-5-6/h6H,1-5H2,(H,31,32,33)
InChIKeyBNYVKFMXPMCNFA-UHFFFAOYSA-N
MW979.98 g/mol
LogP6.62
Rot. Bonds5

About 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 147118933) has the molecular formula C20H12F4I4O7S and a molecular weight of 979.98 g/mol. Its IUPAC name is 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID147118933
Molecular FormulaC20H12F4I4O7S
Molecular Weight979.98 g/mol
Exact Mass979.64
IUPAC Name4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCCCC1
InChIInChI=1S/C20H12F4I4O7S/c21-9-11(23)18(36(31,32)33)12(24)10(22)17(9)35-20(30)8-7(13(25)15(27)16(28)14(8)26)19(29)34-6-4-2-1-3-5-6/h6H,1-5H2,(H,31,32,33)
InChIKeyBNYVKFMXPMCNFA-UHFFFAOYSA-N
XLogP6.62
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.98
LogP ≤ 56.62
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 147118933) is 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCCCC1.
What is the InChIKey of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is BNYVKFMXPMCNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4I4O7S/c21-9-11(23)18(36(31,32)33)12(24)10(22)17(9)35-20(30)8-7(13(25)15(27)16(28)14(8)26)19(29)34-6-4-2-1-3-5-6/h6H,1-5H2,(H,31,32,33).
What are the key properties of 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 979.98 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 147118933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).