2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate

C19H18IO5S- — CID 176623674

IUPAC2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate
SMILESO=C(Oc1ccccc1I)c1ccc(S(=O)(=O)[O-])c(C2CCCCC2)c1
InChIInChI=1S/C19H19IO5S/c20-16-8-4-5-9-17(16)25-19(21)14-10-11-18(26(22,23)24)15(12-14)13-6-2-1-3-7-13/h4-5,8-13H,1-3,6-7H2,(H,22,23,24)/p-1
InChIKeyQLVFNXLJJFQKAK-UHFFFAOYSA-M
MW485.32 g/mol
LogP4.46
Rot. Bonds4

About 2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate

2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate (PubChem CID 176623674) has the molecular formula C19H18IO5S- and a molecular weight of 485.32 g/mol. Its IUPAC name is 2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate.

Molecular Properties

Compound Name2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate
PubChem CID176623674
Molecular FormulaC19H18IO5S-
Molecular Weight485.32 g/mol
Exact Mass484.99
IUPAC Name2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate
SMILESO=C(Oc1ccccc1I)c1ccc(S(=O)(=O)[O-])c(C2CCCCC2)c1
InChIInChI=1S/C19H19IO5S/c20-16-8-4-5-9-17(16)25-19(21)14-10-11-18(26(22,23)24)15(12-14)13-6-2-1-3-7-13/h4-5,8-13H,1-3,6-7H2,(H,22,23,24)/p-1
InChIKeyQLVFNXLJJFQKAK-UHFFFAOYSA-M
XLogP4.46
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate 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

2-cyclohexyl-4-(3,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531160
2-cyclohexyl-4-(2,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531385
2-cyclohexyl-4-(2-iodobenzoyl)oxybenzenesulfonic acid
CID 170531187
2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471736
(2-iodophenyl) 4-iodobenzoate
CID 125485845
2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate
CID 170531332
(2-iodophenyl) 4-bromobenzoate
CID 11211820
(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
CID 174180148
(2-cyclohexylphenyl) pyridine-3-carboxylate
CID 3059644
(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 8778455
(2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate
CID 67433578
2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
CID 170531251

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate?
The IUPAC name of 2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate (CID 176623674) is 2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate.
What is the SMILES notation for 2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate?
The canonical SMILES for 2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate is O=C(Oc1ccccc1I)c1ccc(S(=O)(=O)[O-])c(C2CCCCC2)c1.
What is the InChIKey of 2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate?
The InChIKey is QLVFNXLJJFQKAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19IO5S/c20-16-8-4-5-9-17(16)25-19(21)14-10-11-18(26(22,23)24)15(12-14)13-6-2-1-3-7-13/h4-5,8-13H,1-3,6-7H2,(H,22,23,24)/p-1.
What are the key properties of 2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate?
2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate has a molecular weight of 485.32 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-(2-iodophenoxy)carbonylbenzenesulfonate is sourced from PubChem (CID 176623674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).