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

C19H16N2O7S — CID 86586359

IUPAC[(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3ccc([N+](=O)[O-])c(C=CC#N)c3O2)cc1
InChIInChI=1S/C19H16N2O7S/c1-13-4-6-15(7-5-13)29(24,25)27-12-14-11-26-18-9-8-17(21(22)23)16(3-2-10-20)19(18)28-14/h2-9,14H,11-12H2,1H3/t14-/m1/s1
InChIKeyJMMQXJWZCJJSKA-CQSZACIVSA-N
MW416.41 g/mol
LogP2.99
Rot. Bonds6

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

[(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86586359) has the molecular formula C19H16N2O7S and a molecular weight of 416.41 g/mol. Its IUPAC name is [(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID86586359
Molecular FormulaC19H16N2O7S
Molecular Weight416.41 g/mol
Exact Mass416.07
IUPAC Name[(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3ccc([N+](=O)[O-])c(C=CC#N)c3O2)cc1
InChIInChI=1S/C19H16N2O7S/c1-13-4-6-15(7-5-13)29(24,25)27-12-14-11-26-18-9-8-17(21(22)23)16(3-2-10-20)19(18)28-14/h2-9,14H,11-12H2,1H3/t14-/m1/s1
InChIKeyJMMQXJWZCJJSKA-CQSZACIVSA-N
XLogP2.99
TPSA128.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 [(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (CID 86586359) is [(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2COc3ccc([N+](=O)[O-])c(C=CC#N)c3O2)cc1.
What is the InChIKey of [(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is JMMQXJWZCJJSKA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H16N2O7S/c1-13-4-6-15(7-5-13)29(24,25)27-12-14-11-26-18-9-8-17(21(22)23)16(3-2-10-20)19(18)28-14/h2-9,14H,11-12H2,1H3/t14-/m1/s1.
What are the key properties of [(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
[(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 416.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(2-cyanoethenyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86586359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).