tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate

C33H46N2O13S — CID 23393629

IUPACtris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate
SMILESO=C(OCCC1CCCCC1)c1c(SOOO)c(C(=O)OCCC2CCCCC2)c([N+](=O)[O-])c(C(=O)OCCC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C33H46N2O13S/c36-31(44-19-16-22-10-4-1-5-11-22)25-28(34(39)40)26(32(37)45-20-17-23-12-6-2-7-13-23)30(49-48-47-43)27(29(25)35(41)42)33(38)46-21-18-24-14-8-3-9-15-24/h22-24,43H,1-21H2
InChIKeyWPPXNVRQYVYYNL-UHFFFAOYSA-N
MW710.80 g/mol
LogP8.31
Rot. Bonds17

About tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate

tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate (PubChem CID 23393629) has the molecular formula C33H46N2O13S and a molecular weight of 710.80 g/mol. Its IUPAC name is tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate
PubChem CID23393629
Molecular FormulaC33H46N2O13S
Molecular Weight710.80 g/mol
Exact Mass710.27
IUPAC Nametris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate
SMILESO=C(OCCC1CCCCC1)c1c(SOOO)c(C(=O)OCCC2CCCCC2)c([N+](=O)[O-])c(C(=O)OCCC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C33H46N2O13S/c36-31(44-19-16-22-10-4-1-5-11-22)25-28(34(39)40)26(32(37)45-20-17-23-12-6-2-7-13-23)30(49-48-47-43)27(29(25)35(41)42)33(38)46-21-18-24-14-8-3-9-15-24/h22-24,43H,1-21H2
InChIKeyWPPXNVRQYVYYNL-UHFFFAOYSA-N
XLogP8.31
TPSA203.87 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate (CID 23393629) is tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate is O=C(OCCC1CCCCC1)c1c(SOOO)c(C(=O)OCCC2CCCCC2)c([N+](=O)[O-])c(C(=O)OCCC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate?
The InChIKey is WPPXNVRQYVYYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O13S/c36-31(44-19-16-22-10-4-1-5-11-22)25-28(34(39)40)26(32(37)45-20-17-23-12-6-2-7-13-23)30(49-48-47-43)27(29(25)35(41)42)33(38)46-21-18-24-14-8-3-9-15-24/h22-24,43H,1-21H2.
What are the key properties of tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate?
tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate has a molecular weight of 710.80 g/mol, XLogP of 8.31, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-cyclohexylethyl) 2,4-dinitro-6-(trioxidanylsulfanyl)benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 23393629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).