2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate

C21H31O7S- — CID 23393558

IUPAC2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate
SMILESO=C(OCCOCCOCCCCC1CCCCC1)c1ccc(SOO[O-])cc1
InChIInChI=1S/C21H32O7S/c22-21(19-9-11-20(12-10-19)29-28-27-23)26-17-16-25-15-14-24-13-5-4-8-18-6-2-1-3-7-18/h9-12,18,23H,1-8,13-17H2/p-1
InChIKeyONUPAORBZFIQQN-UHFFFAOYSA-M
MW427.54 g/mol
LogP3.86
Rot. Bonds15

About 2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate

2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate (PubChem CID 23393558) has the molecular formula C21H31O7S- and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate.

Molecular Properties

Compound Name2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate
PubChem CID23393558
Molecular FormulaC21H31O7S-
Molecular Weight427.54 g/mol
Exact Mass427.18
IUPAC Name2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate
SMILESO=C(OCCOCCOCCCCC1CCCCC1)c1ccc(SOO[O-])cc1
InChIInChI=1S/C21H32O7S/c22-21(19-9-11-20(12-10-19)29-28-27-23)26-17-16-25-15-14-24-13-5-4-8-18-6-2-1-3-7-18/h9-12,18,23H,1-8,13-17H2/p-1
InChIKeyONUPAORBZFIQQN-UHFFFAOYSA-M
XLogP3.86
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-chloro-4-oxidoperoxysulfanylbenzoate
CID 58800743
3-cyclooctylpropyl 4-bromobenzoate
CID 123141211
4-cyclohexylbutyl 4-propylbenzoate
CID 171776256
2-bicyclo[2.2.1]heptanylmethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate;4-cyclohexylbutyl 4-oxidoperoxysulfanylbenzoate;2-cyclohexylethyl 3-(3-cyclohexylpropanoyloxy)-5-oxidoperoxysulfanylbenzoate;2-cyclohexylethylsulfanylmethyl 4-oxidoperoxysulfanylbenzoate;cyclohexyloxymethyl 4-oxidoperoxysulfanylbenzoate
CID 158079698
2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate
CID 23393580
2-cyclohexylethyl 4-aminobenzoate
CID 114192361
2-cyclobutylethyl 4-sulfanylbenzoate
CID 106208001
4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
CID 91700807
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate
CID 146987080
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate?
The IUPAC name of 2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate (CID 23393558) is 2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate.
What is the SMILES notation for 2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate?
The canonical SMILES for 2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate is O=C(OCCOCCOCCCCC1CCCCC1)c1ccc(SOO[O-])cc1.
What is the InChIKey of 2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate?
The InChIKey is ONUPAORBZFIQQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32O7S/c22-21(19-9-11-20(12-10-19)29-28-27-23)26-17-16-25-15-14-24-13-5-4-8-18-6-2-1-3-7-18/h9-12,18,23H,1-8,13-17H2/p-1.
What are the key properties of 2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate?
2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate has a molecular weight of 427.54 g/mol, XLogP of 3.86, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate is sourced from PubChem (CID 23393558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).