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

C10H10ClN3O10S — CID 25133756

IUPAC1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H10ClN3O10S/c11-8-2-1-6(3-9(8)25(12,20)21)10(15)24-7(4-22-13(16)17)5-23-14(18)19/h1-3,7H,4-5H2,(H2,12,20,21)
InChIKeyLTACFKPGSFYATG-UHFFFAOYSA-N
MW399.72 g/mol
LogP-0.07
Rot. Bonds9

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

1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate (PubChem CID 25133756) has the molecular formula C10H10ClN3O10S and a molecular weight of 399.72 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
PubChem CID25133756
Molecular FormulaC10H10ClN3O10S
Molecular Weight399.72 g/mol
Exact Mass398.98
IUPAC Name1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H10ClN3O10S/c11-8-2-1-6(3-9(8)25(12,20)21)10(15)24-7(4-22-13(16)17)5-23-14(18)19/h1-3,7H,4-5H2,(H2,12,20,21)
InChIKeyLTACFKPGSFYATG-UHFFFAOYSA-N
XLogP-0.07
TPSA191.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 5-0.07
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-chloro-3-sulfamoylbenzoate
CID 25133412
1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate
CID 25132396
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
CID 114208715
1-(2-chlorophenyl)ethyl 4-chloro-3-sulfamoylbenzoate
CID 18083132
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
1-nitrooxypropan-2-yl 4-sulfamoylbenzoate
CID 25132394
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2638592
ethyl 5-[2-(4-chloro-3-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16537974
(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423522
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9407589

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of 1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate (CID 25133756) is 1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate?
The InChIKey is LTACFKPGSFYATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O10S/c11-8-2-1-6(3-9(8)25(12,20)21)10(15)24-7(4-22-13(16)17)5-23-14(18)19/h1-3,7H,4-5H2,(H2,12,20,21).
What are the key properties of 1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate?
1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate has a molecular weight of 399.72 g/mol, XLogP of -0.07, 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-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 25133756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).