4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C21H11F4I4O9S- — CID 153471596

IUPAC4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CC1
InChIInChI=1S/C21H12F4I4O9S/c22-9-11(24)18(39(34,35)36)12(25)10(23)17(9)38-20(32)5-1-3-6(4-2-5)37-21(33)8-7(19(30)31)13(26)15(28)16(29)14(8)27/h5-6H,1-4H2,(H,30,31)(H,34,35,36)/p-1
InChIKeyKKZQPKBUMSSWHQ-UHFFFAOYSA-M
MW1022.98 g/mol
LogP5.58
Rot. Bonds6

About 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471596) has the molecular formula C21H11F4I4O9S- and a molecular weight of 1022.98 g/mol. Its IUPAC name is 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID153471596
Molecular FormulaC21H11F4I4O9S-
Molecular Weight1022.98 g/mol
Exact Mass1022.62
IUPAC Name4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CC1
InChIInChI=1S/C21H12F4I4O9S/c22-9-11(24)18(39(34,35)36)12(25)10(23)17(9)38-20(32)5-1-3-6(4-2-5)37-21(33)8-7(19(30)31)13(26)15(28)16(29)14(8)27/h5-6H,1-4H2,(H,30,31)(H,34,35,36)/p-1
InChIKeyKKZQPKBUMSSWHQ-UHFFFAOYSA-M
XLogP5.58
TPSA147.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.98
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471596) is 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)CC1.
What is the InChIKey of 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is KKZQPKBUMSSWHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H12F4I4O9S/c22-9-11(24)18(39(34,35)36)12(25)10(23)17(9)38-20(32)5-1-3-6(4-2-5)37-21(33)8-7(19(30)31)13(26)15(28)16(29)14(8)27/h5-6H,1-4H2,(H,30,31)(H,34,35,36)/p-1.
What are the key properties of 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 1022.98 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).