1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate

C10H11N3O10S — CID 25132396

IUPAC1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O10S/c11-24(19,20)9-3-1-7(2-4-9)10(14)23-8(5-21-12(15)16)6-22-13(17)18/h1-4,8H,5-6H2,(H2,11,19,20)
InChIKeyAUYPHGNPNGLASD-UHFFFAOYSA-N
MW365.28 g/mol
LogP-0.72
Rot. Bonds9

About 1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate

1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate (PubChem CID 25132396) has the molecular formula C10H11N3O10S and a molecular weight of 365.28 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate
PubChem CID25132396
Molecular FormulaC10H11N3O10S
Molecular Weight365.28 g/mol
Exact Mass365.02
IUPAC Name1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O10S/c11-24(19,20)9-3-1-7(2-4-9)10(14)23-8(5-21-12(15)16)6-22-13(17)18/h1-4,8H,5-6H2,(H2,11,19,20)
InChIKeyAUYPHGNPNGLASD-UHFFFAOYSA-N
XLogP-0.72
TPSA191.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-nitrooxypropan-2-yl 4-sulfamoylbenzoate
CID 25132394
1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133756
1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133412
pentan-3-yl 4-nitrobenzoate
CID 91720901
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771
2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
CID 102069502
butyl 4-sulfamoylbenzoate
CID 23274639
4-(4,5-dinitrooxypentylsulfonyl)benzoic acid
CID 59818370
[1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate
CID 53242815
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
4-sulfamoylbenzoyl iodide
CID 88945846
[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate
CID 25035298

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate?
The IUPAC name of 1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate (CID 25132396) is 1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate.
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate is NS(=O)(=O)c1ccc(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])cc1.
What is the InChIKey of 1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate?
The InChIKey is AUYPHGNPNGLASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O10S/c11-24(19,20)9-3-1-7(2-4-9)10(14)23-8(5-21-12(15)16)6-22-13(17)18/h1-4,8H,5-6H2,(H2,11,19,20).
What are the key properties of 1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate?
1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate has a molecular weight of 365.28 g/mol, XLogP of -0.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate is sourced from PubChem (CID 25132396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).