4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate

C13H12I3O5S- — CID 153471751

IUPAC4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
SMILESO=C(OC1CCC(S(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C13H13I3O5S/c14-7-5-10(12(16)11(15)6-7)13(17)21-8-1-3-9(4-2-8)22(18,19)20/h5-6,8-9H,1-4H2,(H,18,19,20)/p-1
InChIKeyYQKPCCOBJVWYDM-UHFFFAOYSA-M
MW661.01 g/mol
LogP3.51
Rot. Bonds3

About 4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate

4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate (PubChem CID 153471751) has the molecular formula C13H12I3O5S- and a molecular weight of 661.01 g/mol. Its IUPAC name is 4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate.

Molecular Properties

Compound Name4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
PubChem CID153471751
Molecular FormulaC13H12I3O5S-
Molecular Weight661.01 g/mol
Exact Mass660.75
IUPAC Name4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
SMILESO=C(OC1CCC(S(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C13H13I3O5S/c14-7-5-10(12(16)11(15)6-7)13(17)21-8-1-3-9(4-2-8)22(18,19)20/h5-6,8-9H,1-4H2,(H,18,19,20)/p-1
InChIKeyYQKPCCOBJVWYDM-UHFFFAOYSA-M
XLogP3.51
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.01
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

piperidin-4-yl 2,3,5-triiodobenzoate
CID 155784661
trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide
CID 162466934
(1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate
CID 153287315
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
1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 140828195
6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate
CID 140821743
1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate
CID 155784628
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 153471763
(6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate
CID 170393049
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate
CID 153471694
2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471736

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate?
The IUPAC name of 4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate (CID 153471751) is 4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate.
What is the SMILES notation for 4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate?
The canonical SMILES for 4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate is O=C(OC1CCC(S(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I.
What is the InChIKey of 4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate?
The InChIKey is YQKPCCOBJVWYDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13I3O5S/c14-7-5-10(12(16)11(15)6-7)13(17)21-8-1-3-9(4-2-8)22(18,19)20/h5-6,8-9H,1-4H2,(H,18,19,20)/p-1.
What are the key properties of 4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate?
4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate has a molecular weight of 661.01 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate is sourced from PubChem (CID 153471751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).