4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid

C37H52O5S — CID 176725469

IUPAC4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
SMILESO=C(Oc1cc(C2CCCCC2)c(S(=O)(=O)O)c(C2CCCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1
InChIInChI=1S/C37H52O5S/c38-37(32-24-22-29(23-25-32)28-16-10-6-4-2-1-3-5-7-11-17-28)42-33-26-34(30-18-12-8-13-19-30)36(43(39,40)41)35(27-33)31-20-14-9-15-21-31/h22-28,30-31H,1-21H2,(H,39,40,41)
InChIKeyCTIYIGTXMJJDSH-UHFFFAOYSA-N
MW608.89 g/mol
LogP10.64
Rot. Bonds6

About 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid

4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid (PubChem CID 176725469) has the molecular formula C37H52O5S and a molecular weight of 608.89 g/mol. Its IUPAC name is 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
PubChem CID176725469
Molecular FormulaC37H52O5S
Molecular Weight608.89 g/mol
Exact Mass608.35
IUPAC Name4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
SMILESO=C(Oc1cc(C2CCCCC2)c(S(=O)(=O)O)c(C2CCCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1
InChIInChI=1S/C37H52O5S/c38-37(32-24-22-29(23-25-32)28-16-10-6-4-2-1-3-5-7-11-17-28)42-33-26-34(30-18-12-8-13-19-30)36(43(39,40)41)35(27-33)31-20-14-9-15-21-31/h22-28,30-31H,1-21H2,(H,39,40,41)
InChIKeyCTIYIGTXMJJDSH-UHFFFAOYSA-N
XLogP10.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.89
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid
CID 170530221
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate
CID 160507864
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfophenoxy)benzenesulfonate
CID 58341657
(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
CID 20724451
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate
CID 126565049
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
(4-cyclohexylphenyl) 3-bromo-4-methoxybenzoate
CID 22310284
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
2-cyclohexyl-4-(2,3,4,5-tetraiodobenzoyl)oxybenzenesulfonic acid
CID 170531251

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid?
The IUPAC name of 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid (CID 176725469) is 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid.
What is the SMILES notation for 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid?
The canonical SMILES for 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid is O=C(Oc1cc(C2CCCCC2)c(S(=O)(=O)O)c(C2CCCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1.
What is the InChIKey of 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid?
The InChIKey is CTIYIGTXMJJDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O5S/c38-37(32-24-22-29(23-25-32)28-16-10-6-4-2-1-3-5-7-11-17-28)42-33-26-34(30-18-12-8-13-19-30)36(43(39,40)41)35(27-33)31-20-14-9-15-21-31/h22-28,30-31H,1-21H2,(H,39,40,41).
What are the key properties of 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid?
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid has a molecular weight of 608.89 g/mol, XLogP of 10.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid is sourced from PubChem (CID 176725469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).