2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate

C15H18ClO5S- — CID 58800743

IUPAC2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate
SMILESO=C(OCCC1CCCCC1)c1ccc(SOO[O-])cc1Cl
InChIInChI=1S/C15H19ClO5S/c16-14-10-12(22-21-20-18)6-7-13(14)15(17)19-9-8-11-4-2-1-3-5-11/h6-7,10-11,18H,1-5,8-9H2/p-1
InChIKeyLGCFHNQGLMYWHS-UHFFFAOYSA-M
MW345.82 g/mol
LogP3.70
Rot. Bonds7

About 2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate

2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate (PubChem CID 58800743) has the molecular formula C15H18ClO5S- and a molecular weight of 345.82 g/mol. Its IUPAC name is 2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate.

Molecular Properties

Compound Name2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate
PubChem CID58800743
Molecular FormulaC15H18ClO5S-
Molecular Weight345.82 g/mol
Exact Mass345.06
IUPAC Name2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate
SMILESO=C(OCCC1CCCCC1)c1ccc(SOO[O-])cc1Cl
InChIInChI=1S/C15H19ClO5S/c16-14-10-12(22-21-20-18)6-7-13(14)15(17)19-9-8-11-4-2-1-3-5-11/h6-7,10-11,18H,1-5,8-9H2/p-1
InChIKeyLGCFHNQGLMYWHS-UHFFFAOYSA-M
XLogP3.70
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-(4-cyclohexylbutoxy)ethoxy]ethyl 4-oxidoperoxysulfanylbenzoate
CID 23393558
2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate
CID 23393580
sodium 2-iodoethyl 2-methyl-4-oxidoperoxysulfanylbenzoate
CID 20582483
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623
bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate
CID 23393611
2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
CID 3027375
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
2-cyclohexylethyl 4-aminobenzoate
CID 114192361
2-cyclohexylethyl 3,5-bis(2-cyclohexylethylperoxymethyl)-4-(trioxidanylsulfanyl)benzoate
CID 58856288
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
cyclohexylmethyl 2-amino-4-chlorobenzoate
CID 63450317

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate?
The IUPAC name of 2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate (CID 58800743) is 2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate.
What is the SMILES notation for 2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate?
The canonical SMILES for 2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate is O=C(OCCC1CCCCC1)c1ccc(SOO[O-])cc1Cl.
What is the InChIKey of 2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate?
The InChIKey is LGCFHNQGLMYWHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19ClO5S/c16-14-10-12(22-21-20-18)6-7-13(14)15(17)19-9-8-11-4-2-1-3-5-11/h6-7,10-11,18H,1-5,8-9H2/p-1.
What are the key properties of 2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate?
2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate has a molecular weight of 345.82 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl 2-chloro-4-oxidoperoxysulfanylbenzoate is sourced from PubChem (CID 58800743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).