ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate

C9H12ClNO4S — CID 70607452

IUPACethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC(Cl)(S(N)(=O)=O)C=C1
InChIInChI=1S/C9H12ClNO4S/c1-2-15-8(12)7-3-5-9(10,6-4-7)16(11,13)14/h3-7H,2H2,1H3,(H2,11,13,14)
InChIKeyKCKVSXACXPMTKN-UHFFFAOYSA-N
MW265.72 g/mol
LogP0.52
Rot. Bonds3

About ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate

ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 70607452) has the molecular formula C9H12ClNO4S and a molecular weight of 265.72 g/mol. Its IUPAC name is ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate
PubChem CID70607452
Molecular FormulaC9H12ClNO4S
Molecular Weight265.72 g/mol
Exact Mass265.02
IUPAC Nameethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC(Cl)(S(N)(=O)=O)C=C1
InChIInChI=1S/C9H12ClNO4S/c1-2-15-8(12)7-3-5-9(10,6-4-7)16(11,13)14/h3-7H,2H2,1H3,(H2,11,13,14)
InChIKeyKCKVSXACXPMTKN-UHFFFAOYSA-N
XLogP0.52
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate (CID 70607452) is ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate is CCOC(=O)C1C=CC(Cl)(S(N)(=O)=O)C=C1.
What is the InChIKey of ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is KCKVSXACXPMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO4S/c1-2-15-8(12)7-3-5-9(10,6-4-7)16(11,13)14/h3-7H,2H2,1H3,(H2,11,13,14).
What are the key properties of ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate?
ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 265.72 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 70607452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).