2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate

C15H17N2O9S- — CID 23393580

IUPAC2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate
SMILESO=C(OCCC1CCCCC1)c1cc([N+](=O)[O-])c(SOO[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O9S/c18-15(24-7-6-10-4-2-1-3-5-10)11-8-12(16(19)20)14(27-26-25-23)13(9-11)17(21)22/h8-10,23H,1-7H2/p-1
InChIKeyFKSBNWDNCSNFDZ-UHFFFAOYSA-M
MW401.37 g/mol
LogP2.86
Rot. Bonds9

About 2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate

2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate (PubChem CID 23393580) has the molecular formula C15H17N2O9S- and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate.

Molecular Properties

Compound Name2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate
PubChem CID23393580
Molecular FormulaC15H17N2O9S-
Molecular Weight401.37 g/mol
Exact Mass401.07
IUPAC Name2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate
SMILESO=C(OCCC1CCCCC1)c1cc([N+](=O)[O-])c(SOO[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O9S/c18-15(24-7-6-10-4-2-1-3-5-10)11-8-12(16(19)20)14(27-26-25-23)13(9-11)17(21)22/h8-10,23H,1-7H2/p-1
InChIKeyFKSBNWDNCSNFDZ-UHFFFAOYSA-M
XLogP2.86
TPSA154.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate?
The IUPAC name of 2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate (CID 23393580) is 2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate.
What is the SMILES notation for 2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate?
The canonical SMILES for 2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate is O=C(OCCC1CCCCC1)c1cc([N+](=O)[O-])c(SOO[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate?
The InChIKey is FKSBNWDNCSNFDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N2O9S/c18-15(24-7-6-10-4-2-1-3-5-10)11-8-12(16(19)20)14(27-26-25-23)13(9-11)17(21)22/h8-10,23H,1-7H2/p-1.
What are the key properties of 2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate?
2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate has a molecular weight of 401.37 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate is sourced from PubChem (CID 23393580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).