4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

C19H9F4I4O7S- — CID 153471586

IUPAC4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCCC1
InChIInChI=1S/C19H10F4I4O7S/c20-8-10(22)17(35(30,31)32)11(23)9(21)16(8)34-19(29)7-6(12(24)14(26)15(27)13(7)25)18(28)33-5-3-1-2-4-5/h5H,1-4H2,(H,30,31,32)/p-1
InChIKeyLNEGKDJRMSTQFJ-UHFFFAOYSA-M
MW964.95 g/mol
LogP5.88
Rot. Bonds5

About 4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471586) has the molecular formula C19H9F4I4O7S- and a molecular weight of 964.95 g/mol. Its IUPAC name is 4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID153471586
Molecular FormulaC19H9F4I4O7S-
Molecular Weight964.95 g/mol
Exact Mass964.62
IUPAC Name4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CCCC1
InChIInChI=1S/C19H10F4I4O7S/c20-8-10(22)17(35(30,31)32)11(23)9(21)16(8)34-19(29)7-6(12(24)14(26)15(27)13(7)25)18(28)33-5-3-1-2-4-5/h5H,1-4H2,(H,30,31,32)/p-1
InChIKeyLNEGKDJRMSTQFJ-UHFFFAOYSA-M
XLogP5.88
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.95
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

3,3,3-Trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
CID 134237583
2,3,5,6-Tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate
CID 153471580
2,3,5,6-Tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate
CID 153471588
4-[4-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471596
2,3,5,6-Tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
CID 153471597
2,3,5,6-Tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate
CID 153471599
4-[3-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471606
4-(2-Ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471615
4-[(E)-3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-enoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471619
2,6-Difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate
CID 153471629
4-(2-Cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471646
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate
CID 153471652

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471586) is 4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate 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)OC1CCCC1.
What is the InChIKey of 4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is LNEGKDJRMSTQFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H10F4I4O7S/c20-8-10(22)17(35(30,31)32)11(23)9(21)16(8)34-19(29)7-6(12(24)14(26)15(27)13(7)25)18(28)33-5-3-1-2-4-5/h5H,1-4H2,(H,30,31,32)/p-1.
What are the key properties of 4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 964.95 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).