pent-4-enyl 4-sulfamoylbenzoate

C12H15NO4S — CID 11630396

IUPACpent-4-enyl 4-sulfamoylbenzoate
SMILESC=CCCCOC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H15NO4S/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)18(13,15)16/h2,5-8H,1,3-4,9H2,(H2,13,15,16)
InChIKeyIEMQKTRDDVFPKZ-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.46
Rot. Bonds6

About pent-4-enyl 4-sulfamoylbenzoate

pent-4-enyl 4-sulfamoylbenzoate (PubChem CID 11630396) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is pent-4-enyl 4-sulfamoylbenzoate.

Molecular Properties

Compound Namepent-4-enyl 4-sulfamoylbenzoate
PubChem CID11630396
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namepent-4-enyl 4-sulfamoylbenzoate
SMILESC=CCCCOC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H15NO4S/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)18(13,15)16/h2,5-8H,1,3-4,9H2,(H2,13,15,16)
InChIKeyIEMQKTRDDVFPKZ-UHFFFAOYSA-N
XLogP1.46
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-4-enyl 4-sulfamoylbenzoate?
The IUPAC name of pent-4-enyl 4-sulfamoylbenzoate (CID 11630396) is pent-4-enyl 4-sulfamoylbenzoate.
What is the SMILES notation for pent-4-enyl 4-sulfamoylbenzoate?
The canonical SMILES for pent-4-enyl 4-sulfamoylbenzoate is C=CCCCOC(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of pent-4-enyl 4-sulfamoylbenzoate?
The InChIKey is IEMQKTRDDVFPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)18(13,15)16/h2,5-8H,1,3-4,9H2,(H2,13,15,16).
What are the key properties of pent-4-enyl 4-sulfamoylbenzoate?
pent-4-enyl 4-sulfamoylbenzoate has a molecular weight of 269.32 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 4-sulfamoylbenzoate is sourced from PubChem (CID 11630396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).