1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate

C10H11ClN2O7S — CID 25133412

IUPAC1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
SMILESCC(CO[N+](=O)[O-])OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H11ClN2O7S/c1-6(5-19-13(15)16)20-10(14)7-2-3-8(11)9(4-7)21(12,17)18/h2-4,6H,5H2,1H3,(H2,12,17,18)
InChIKeyVAJKFBPTMKHYQZ-UHFFFAOYSA-N
MW338.73 g/mol
LogP0.74
Rot. Bonds6

About 1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate

1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate (PubChem CID 25133412) has the molecular formula C10H11ClN2O7S and a molecular weight of 338.73 g/mol. Its IUPAC name is 1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
PubChem CID25133412
Molecular FormulaC10H11ClN2O7S
Molecular Weight338.73 g/mol
Exact Mass338.00
IUPAC Name1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
SMILESCC(CO[N+](=O)[O-])OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H11ClN2O7S/c1-6(5-19-13(15)16)20-10(14)7-2-3-8(11)9(4-7)21(12,17)18/h2-4,6H,5H2,1H3,(H2,12,17,18)
InChIKeyVAJKFBPTMKHYQZ-UHFFFAOYSA-N
XLogP0.74
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.73
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133756
1-nitrooxypropan-2-yl 4-sulfamoylbenzoate
CID 25132394
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
CID 114208715
1-(2-chlorophenyl)ethyl 4-chloro-3-sulfamoylbenzoate
CID 18083132
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2638592
4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65397533
1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate
CID 25132396
ethyl 5-[2-(4-chloro-3-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16537974
1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate
CID 103491207

Frequently Asked Questions

What is the IUPAC name of 1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of 1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate (CID 25133412) is 1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for 1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for 1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate is CC(CO[N+](=O)[O-])OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate?
The InChIKey is VAJKFBPTMKHYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O7S/c1-6(5-19-13(15)16)20-10(14)7-2-3-8(11)9(4-7)21(12,17)18/h2-4,6H,5H2,1H3,(H2,12,17,18).
What are the key properties of 1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate?
1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate has a molecular weight of 338.73 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 25133412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).