bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate

C24H32N2O11S — CID 23393619

IUPACbis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate
SMILESO=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)c([N+](=O)[O-])c(SOOO)c1[N+](=O)[O-]
InChIInChI=1S/C24H32N2O11S/c27-23(34-13-11-16-7-3-1-4-8-16)18-15-19(24(28)35-14-12-17-9-5-2-6-10-17)21(26(31)32)22(38-37-36-33)20(18)25(29)30/h15-17,33H,1-14H2
InChIKeyBIFRGDYXLNUUMA-UHFFFAOYSA-N
MW556.59 g/mol
LogP6.19
Rot. Bonds13

About bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate

bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate (PubChem CID 23393619) has the molecular formula C24H32N2O11S and a molecular weight of 556.59 g/mol. Its IUPAC name is bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate
PubChem CID23393619
Molecular FormulaC24H32N2O11S
Molecular Weight556.59 g/mol
Exact Mass556.17
IUPAC Namebis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate
SMILESO=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)c([N+](=O)[O-])c(SOOO)c1[N+](=O)[O-]
InChIInChI=1S/C24H32N2O11S/c27-23(34-13-11-16-7-3-1-4-8-16)18-15-19(24(28)35-14-12-17-9-5-2-6-10-17)21(26(31)32)22(38-37-36-33)20(18)25(29)30/h15-17,33H,1-14H2
InChIKeyBIFRGDYXLNUUMA-UHFFFAOYSA-N
XLogP6.19
TPSA177.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate?
The IUPAC name of bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate (CID 23393619) is bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate?
The canonical SMILES for bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate is O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)c([N+](=O)[O-])c(SOOO)c1[N+](=O)[O-].
What is the InChIKey of bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate?
The InChIKey is BIFRGDYXLNUUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O11S/c27-23(34-13-11-16-7-3-1-4-8-16)18-15-19(24(28)35-14-12-17-9-5-2-6-10-17)21(26(31)32)22(38-37-36-33)20(18)25(29)30/h15-17,33H,1-14H2.
What are the key properties of bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate?
bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate has a molecular weight of 556.59 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclohexylethyl) 4,6-dinitro-5-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 23393619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).