methyl 4-chloro-3-nitro-5-sulfamoylbenzoate

C8H7ClN2O6S — CID 18945444

IUPACmethyl 4-chloro-3-nitro-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C8H7ClN2O6S/c1-17-8(12)4-2-5(11(13)14)7(9)6(3-4)18(10,15)16/h2-3H,1H3,(H2,10,15,16)
InChIKeyLECAFLCHYODEDU-UHFFFAOYSA-N
MW294.67 g/mol
LogP0.68
Rot. Bonds3

About methyl 4-chloro-3-nitro-5-sulfamoylbenzoate

methyl 4-chloro-3-nitro-5-sulfamoylbenzoate (PubChem CID 18945444) has the molecular formula C8H7ClN2O6S and a molecular weight of 294.67 g/mol. Its IUPAC name is methyl 4-chloro-3-nitro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-nitro-5-sulfamoylbenzoate
PubChem CID18945444
Molecular FormulaC8H7ClN2O6S
Molecular Weight294.67 g/mol
Exact Mass293.97
IUPAC Namemethyl 4-chloro-3-nitro-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C8H7ClN2O6S/c1-17-8(12)4-2-5(11(13)14)7(9)6(3-4)18(10,15)16/h2-3H,1H3,(H2,10,15,16)
InChIKeyLECAFLCHYODEDU-UHFFFAOYSA-N
XLogP0.68
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.67
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-chloro-N,N-diethyl-3-nitro-5-sulfamoylbenzamide
CID 65373222
2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 63839177
methyl 4-chloro-3-nitro-5-propylbenzoate
CID 70463699
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate
CID 65396942
methyl 3-amino-4-tert-butyl-5-nitrobenzoate
CID 4152950
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
5-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate
CID 65382478
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-nitro-5-sulfamoylbenzoate?
The IUPAC name of methyl 4-chloro-3-nitro-5-sulfamoylbenzoate (CID 18945444) is methyl 4-chloro-3-nitro-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-nitro-5-sulfamoylbenzoate?
The canonical SMILES for methyl 4-chloro-3-nitro-5-sulfamoylbenzoate is COC(=O)c1cc([N+](=O)[O-])c(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of methyl 4-chloro-3-nitro-5-sulfamoylbenzoate?
The InChIKey is LECAFLCHYODEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O6S/c1-17-8(12)4-2-5(11(13)14)7(9)6(3-4)18(10,15)16/h2-3H,1H3,(H2,10,15,16).
What are the key properties of methyl 4-chloro-3-nitro-5-sulfamoylbenzoate?
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate has a molecular weight of 294.67 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-nitro-5-sulfamoylbenzoate is sourced from PubChem (CID 18945444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).