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

C17H5F4I4O9S- — CID 153471656

IUPAC4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(CCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C17H6F4I4O9S/c18-6-8(20)15(35(30,31)32)9(21)7(19)14(6)34-3(26)1-2-33-17(29)5-4(16(27)28)10(22)12(24)13(25)11(5)23/h1-2H2,(H,27,28)(H,30,31,32)/p-1
InChIKeyOOIWYZOWDNTHTN-UHFFFAOYSA-M
MW968.89 g/mol
LogP4.42
Rot. Bonds7

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

4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471656) has the molecular formula C17H5F4I4O9S- and a molecular weight of 968.89 g/mol. Its IUPAC name is 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID153471656
Molecular FormulaC17H5F4I4O9S-
Molecular Weight968.89 g/mol
Exact Mass968.58
IUPAC Name4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(CCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C17H6F4I4O9S/c18-6-8(20)15(35(30,31)32)9(21)7(19)14(6)34-3(26)1-2-33-17(29)5-4(16(27)28)10(22)12(24)13(25)11(5)23/h1-2H2,(H,27,28)(H,30,31,32)/p-1
InChIKeyOOIWYZOWDNTHTN-UHFFFAOYSA-M
XLogP4.42
TPSA147.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500968.89
LogP ≤ 54.42
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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Related Compounds

2,3,5,6-Tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate
CID 153471580
4-(2-Cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471586
4-[4-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471592
4-[3-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471594
4-[4-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471596
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
4-(2-Cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471646
2,3,5,6-Tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonate
CID 153471655
4-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471662

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471656) is 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate is O=C(CCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is OOIWYZOWDNTHTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H6F4I4O9S/c18-6-8(20)15(35(30,31)32)9(21)7(19)14(6)34-3(26)1-2-33-17(29)5-4(16(27)28)10(22)12(24)13(25)11(5)23/h1-2H2,(H,27,28)(H,30,31,32)/p-1.
What are the key properties of 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate?
4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 968.89 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxypropanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).