[6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

C20H20N2O9S — CID 86586528

IUPAC[6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCCC(=Cc1c([N+](=O)[O-])ccc2c1OC(COS(=O)(=O)c1ccc(C)cc1)CO2)[N+](=O)[O-]
InChIInChI=1S/C20H20N2O9S/c1-3-14(21(23)24)10-17-18(22(25)26)8-9-19-20(17)31-15(11-29-19)12-30-32(27,28)16-6-4-13(2)5-7-16/h4-10,15H,3,11-12H2,1-2H3
InChIKeyVUKSTMVERMLSRG-UHFFFAOYSA-N
MW464.45 g/mol
LogP3.48
Rot. Bonds8

About [6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

[6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86586528) has the molecular formula C20H20N2O9S and a molecular weight of 464.45 g/mol. Its IUPAC name is [6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID86586528
Molecular FormulaC20H20N2O9S
Molecular Weight464.45 g/mol
Exact Mass464.09
IUPAC Name[6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCCC(=Cc1c([N+](=O)[O-])ccc2c1OC(COS(=O)(=O)c1ccc(C)cc1)CO2)[N+](=O)[O-]
InChIInChI=1S/C20H20N2O9S/c1-3-14(21(23)24)10-17-18(22(25)26)8-9-19-20(17)31-15(11-29-19)12-30-32(27,28)16-6-4-13(2)5-7-16/h4-10,15H,3,11-12H2,1-2H3
InChIKeyVUKSTMVERMLSRG-UHFFFAOYSA-N
XLogP3.48
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (CID 86586528) is [6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is CCC(=Cc1c([N+](=O)[O-])ccc2c1OC(COS(=O)(=O)c1ccc(C)cc1)CO2)[N+](=O)[O-].
What is the InChIKey of [6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VUKSTMVERMLSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O9S/c1-3-14(21(23)24)10-17-18(22(25)26)8-9-19-20(17)31-15(11-29-19)12-30-32(27,28)16-6-4-13(2)5-7-16/h4-10,15H,3,11-12H2,1-2H3.
What are the key properties of [6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
[6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 464.45 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86586528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).