4-(4,5-dinitrooxypentylsulfonyl)benzoic acid

C12H14N2O10S — CID 59818370

IUPAC4-(4,5-dinitrooxypentylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O10S/c15-12(16)9-3-5-11(6-4-9)25(21,22)7-1-2-10(24-14(19)20)8-23-13(17)18/h3-6,10H,1-2,7-8H2,(H,15,16)
InChIKeyJXJRZRMWKLDLJI-UHFFFAOYSA-N
MW378.32 g/mol
LogP0.72
Rot. Bonds11

About 4-(4,5-dinitrooxypentylsulfonyl)benzoic acid

4-(4,5-dinitrooxypentylsulfonyl)benzoic acid (PubChem CID 59818370) has the molecular formula C12H14N2O10S and a molecular weight of 378.32 g/mol. Its IUPAC name is 4-(4,5-dinitrooxypentylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-(4,5-dinitrooxypentylsulfonyl)benzoic acid
PubChem CID59818370
Molecular FormulaC12H14N2O10S
Molecular Weight378.32 g/mol
Exact Mass378.04
IUPAC Name4-(4,5-dinitrooxypentylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O10S/c15-12(16)9-3-5-11(6-4-9)25(21,22)7-1-2-10(24-14(19)20)8-23-13(17)18/h3-6,10H,1-2,7-8H2,(H,15,16)
InChIKeyJXJRZRMWKLDLJI-UHFFFAOYSA-N
XLogP0.72
TPSA176.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
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'}

Analyze 4-(4,5-dinitrooxypentylsulfonyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dinitrooxyhexyl 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 72804120
[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 91028318
2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid
CID 91548180
[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate
CID 87508510
[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate
CID 58812389
5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid
CID 87501105
4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484418
1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate
CID 25132396
(1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid
CID 11485914
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
2-(5,6-dinitrooxyhexanoylamino)acetic acid
CID 145162002
furan-3-yl 5,6-dinitrooxyhexanoate
CID 142489486

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dinitrooxypentylsulfonyl)benzoic acid?
The IUPAC name of 4-(4,5-dinitrooxypentylsulfonyl)benzoic acid (CID 59818370) is 4-(4,5-dinitrooxypentylsulfonyl)benzoic acid.
What is the SMILES notation for 4-(4,5-dinitrooxypentylsulfonyl)benzoic acid?
The canonical SMILES for 4-(4,5-dinitrooxypentylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4,5-dinitrooxypentylsulfonyl)benzoic acid?
The InChIKey is JXJRZRMWKLDLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O10S/c15-12(16)9-3-5-11(6-4-9)25(21,22)7-1-2-10(24-14(19)20)8-23-13(17)18/h3-6,10H,1-2,7-8H2,(H,15,16).
What are the key properties of 4-(4,5-dinitrooxypentylsulfonyl)benzoic acid?
4-(4,5-dinitrooxypentylsulfonyl)benzoic acid has a molecular weight of 378.32 g/mol, XLogP of 0.72, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dinitrooxypentylsulfonyl)benzoic acid is sourced from PubChem (CID 59818370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).