oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate

C10H9ClN2O7S — CID 102608671

IUPACoxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])cc(C(=O)OC2COC2)c1Cl
InChIInChI=1S/C10H9ClN2O7S/c11-9-7(10(14)20-6-3-19-4-6)1-5(13(15)16)2-8(9)21(12,17)18/h1-2,6H,3-4H2,(H2,12,17,18)
InChIKeyDXCGTGJLSSPFHZ-UHFFFAOYSA-N
MW336.71 g/mol
LogP0.45
Rot. Bonds4

About oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate

oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate (PubChem CID 102608671) has the molecular formula C10H9ClN2O7S and a molecular weight of 336.71 g/mol. Its IUPAC name is oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate.

Molecular Properties

Compound Nameoxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate
PubChem CID102608671
Molecular FormulaC10H9ClN2O7S
Molecular Weight336.71 g/mol
Exact Mass335.98
IUPAC Nameoxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])cc(C(=O)OC2COC2)c1Cl
InChIInChI=1S/C10H9ClN2O7S/c11-9-7(10(14)20-6-3-19-4-6)1-5(13(15)16)2-8(9)21(12,17)18/h1-2,6H,3-4H2,(H2,12,17,18)
InChIKeyDXCGTGJLSSPFHZ-UHFFFAOYSA-N
XLogP0.45
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.71
LogP ≤ 50.45
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

oxolan-3-yl 2,5-dichloro-3-sulfamoylbenzoate
CID 65381503
2-chloro-5-nitro-N-propan-2-yl-3-sulfamoylbenzamide
CID 65373812
cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate
CID 65382101
oxetan-3-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate
CID 102608697
N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide
CID 65374407
cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate
CID 65373364
2-chloro-N-methyl-5-nitro-N-propyl-3-sulfamoylbenzamide
CID 65386412
oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate
CID 114047981
oxetan-3-yl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 102608571
N-cyclopropyl-2-fluoro-5-nitro-3-sulfamoylbenzamide
CID 65374989
oxetan-3-yl 4-amino-2-hydroxybenzoate
CID 102606824
2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate
CID 65381054

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate?
The IUPAC name of oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate (CID 102608671) is oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate.
What is the SMILES notation for oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate?
The canonical SMILES for oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate is NS(=O)(=O)c1cc([N+](=O)[O-])cc(C(=O)OC2COC2)c1Cl.
What is the InChIKey of oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate?
The InChIKey is DXCGTGJLSSPFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O7S/c11-9-7(10(14)20-6-3-19-4-6)1-5(13(15)16)2-8(9)21(12,17)18/h1-2,6H,3-4H2,(H2,12,17,18).
What are the key properties of oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate?
oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate has a molecular weight of 336.71 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate is sourced from PubChem (CID 102608671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).