2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate

C53H35I15O20S2-2 — CID 167653424

IUPAC2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
SMILESO=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(=O)OCCS(=O)(=O)[O-])C1)c1cc(I)cc(I)c1I
InChIInChI=1S/C30H19I9O11S.C23H18I6O9S/c31-11-3-15(24(37)18(34)6-11)27(40)48-14-9-21(49-28(41)16-4-12(32)7-19(35)25(16)38)23(30(43)47-1-2-51(44,45)46)22(10-14)50-29(42)17-5-13(33)8-20(36)26(17)39;24-11-5-15(19(28)17(26)7-11)22(31)37-13-3-10(21(30)36-1-2-39(33,34)35)4-14(9-13)38-23(32)16-6-12(25)8-18(27)20(16)29/h3-8,14,21-23H,1-2,9-10H2,(H,44,45,46);5-8,10,13-14H,1-4,9H2,(H,33,34,35)/p-2
InChIKeyQXHQWINUZZKBAF-UHFFFAOYSA-L
MW2959.54 g/mol
LogP14.56
Rot. Bonds18

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate (PubChem CID 167653424) has the molecular formula C53H35I15O20S2-2 and a molecular weight of 2959.54 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
PubChem CID167653424
Molecular FormulaC53H35I15O20S2-2
Molecular Weight2959.54 g/mol
Exact Mass2958.68
IUPAC Name2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
SMILESO=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(=O)OCCS(=O)(=O)[O-])C1)c1cc(I)cc(I)c1I
InChIInChI=1S/C30H19I9O11S.C23H18I6O9S/c31-11-3-15(24(37)18(34)6-11)27(40)48-14-9-21(49-28(41)16-4-12(32)7-19(35)25(16)38)23(30(43)47-1-2-51(44,45)46)22(10-14)50-29(42)17-5-13(33)8-20(36)26(17)39;24-11-5-15(19(28)17(26)7-11)22(31)37-13-3-10(21(30)36-1-2-39(33,34)35)4-14(9-13)38-23(32)16-6-12(25)8-18(27)20(16)29/h3-8,14,21-23H,1-2,9-10H2,(H,44,45,46);5-8,10,13-14H,1-4,9H2,(H,33,34,35)/p-2
InChIKeyQXHQWINUZZKBAF-UHFFFAOYSA-L
XLogP14.56
TPSA298.50 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002959.54
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate with MolForge

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Related Compounds

2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 153471763
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793
4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
CID 153471751
2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 153471769
1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 140828195
2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
CID 158226036
(1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate
CID 153287315
piperidin-4-yl 2,3,5-triiodobenzoate
CID 155784661
6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate
CID 140821743
(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
CID 153287505
2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
CID 164952515
(2E)-N-methylsulfonyl-6-(2,3,5-triiodobenzoyl)oxy-7-oxabicyclo[2.2.1]heptane-2-carboximidate
CID 153287250

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?
The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate (CID 167653424) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?
The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate is O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(=O)OCCS(=O)(=O)[O-])C1)c1cc(I)cc(I)c1I.
What is the InChIKey of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?
The InChIKey is QXHQWINUZZKBAF-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H19I9O11S.C23H18I6O9S/c31-11-3-15(24(37)18(34)6-11)27(40)48-14-9-21(49-28(41)16-4-12(32)7-19(35)25(16)38)23(30(43)47-1-2-51(44,45)46)22(10-14)50-29(42)17-5-13(33)8-20(36)26(17)39;24-11-5-15(19(28)17(26)7-11)22(31)37-13-3-10(21(30)36-1-2-39(33,34)35)4-14(9-13)38-23(32)16-6-12(25)8-18(27)20(16)29/h3-8,14,21-23H,1-2,9-10H2,(H,44,45,46);5-8,10,13-14H,1-4,9H2,(H,33,34,35)/p-2.
What are the key properties of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?
2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate has a molecular weight of 2959.54 g/mol, XLogP of 14.56, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate is sourced from PubChem (CID 167653424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).