2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate

C33H52O9S — CID 58856288

IUPAC2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate
SMILESO=C(OCCC1CCCCC1)c1cc(COOCCC2CCCCC2)c(SOOO)c(COOCCC2CCCCC2)c1
InChIInChI=1S/C33H52O9S/c34-33(36-19-16-26-10-4-1-5-11-26)29-22-30(24-39-37-20-17-27-12-6-2-7-13-27)32(43-42-41-35)31(23-29)25-40-38-21-18-28-14-8-3-9-15-28/h22-23,26-28,35H,1-21,24-25H2
InChIKeyOOFYVLJSFPPXAW-UHFFFAOYSA-N
MW624.84 g/mol
LogP9.08
Rot. Bonds19

About 2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate

2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate (PubChem CID 58856288) has the molecular formula C33H52O9S and a molecular weight of 624.84 g/mol. Its IUPAC name is 2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate.

Molecular Properties

Compound Name2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate
PubChem CID58856288
Molecular FormulaC33H52O9S
Molecular Weight624.84 g/mol
Exact Mass624.33
IUPAC Name2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate
SMILESO=C(OCCC1CCCCC1)c1cc(COOCCC2CCCCC2)c(SOOO)c(COOCCC2CCCCC2)c1
InChIInChI=1S/C33H52O9S/c34-33(36-19-16-26-10-4-1-5-11-26)29-22-30(24-39-37-20-17-27-12-6-2-7-13-27)32(43-42-41-35)31(23-29)25-40-38-21-18-28-14-8-3-9-15-28/h22-23,26-28,35H,1-21,24-25H2
InChIKeyOOFYVLJSFPPXAW-UHFFFAOYSA-N
XLogP9.08
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.84
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate
CID 23393580
2-cyclohexylethyl 4-aminobenzoate
CID 114192361
bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate
CID 23393611
3-cyclooctylpropyl 4-bromobenzoate
CID 123141211
2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate
CID 58800743
2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate
CID 23393558
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
2-cyclobutylethyl 4-sulfanylbenzoate
CID 106208001
2-chloroethyl 4-amino-3-bromo-5-[(3-cyclohexylpropylamino)methyl]benzoate
CID 54032162
4-(2-cyclohexylethoxycarbonyl)-2-methylbenzenesulfonic acid
CID 89364831
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
2-cyclobutylethyl 4-amino-3-methylbenzoate
CID 106203085

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate?
The IUPAC name of 2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate (CID 58856288) is 2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate.
What is the SMILES notation for 2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate?
The canonical SMILES for 2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate is O=C(OCCC1CCCCC1)c1cc(COOCCC2CCCCC2)c(SOOO)c(COOCCC2CCCCC2)c1.
What is the InChIKey of 2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate?
The InChIKey is OOFYVLJSFPPXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O9S/c34-33(36-19-16-26-10-4-1-5-11-26)29-22-30(24-39-37-20-17-27-12-6-2-7-13-27)32(43-42-41-35)31(23-29)25-40-38-21-18-28-14-8-3-9-15-28/h22-23,26-28,35H,1-21,24-25H2.
What are the key properties of 2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate?
2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate has a molecular weight of 624.84 g/mol, XLogP of 9.08, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate is sourced from PubChem (CID 58856288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).