pentyl 3-sulfamoylbenzoate

C12H17NO4S — CID 21219764

IUPACpentyl 3-sulfamoylbenzoate
SMILESCCCCCOC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H17NO4S/c1-2-3-4-8-17-12(14)10-6-5-7-11(9-10)18(13,15)16/h5-7,9H,2-4,8H2,1H3,(H2,13,15,16)
InChIKeyCIQGMMXXYBKXCO-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.68
Rot. Bonds6

About pentyl 3-sulfamoylbenzoate

pentyl 3-sulfamoylbenzoate (PubChem CID 21219764) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is pentyl 3-sulfamoylbenzoate.

Molecular Properties

Compound Namepentyl 3-sulfamoylbenzoate
PubChem CID21219764
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namepentyl 3-sulfamoylbenzoate
SMILESCCCCCOC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H17NO4S/c1-2-3-4-8-17-12(14)10-6-5-7-11(9-10)18(13,15)16/h5-7,9H,2-4,8H2,1H3,(H2,13,15,16)
InChIKeyCIQGMMXXYBKXCO-UHFFFAOYSA-N
XLogP1.68
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-sulfamoylbenzoate?
The IUPAC name of pentyl 3-sulfamoylbenzoate (CID 21219764) is pentyl 3-sulfamoylbenzoate.
What is the SMILES notation for pentyl 3-sulfamoylbenzoate?
The canonical SMILES for pentyl 3-sulfamoylbenzoate is CCCCCOC(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of pentyl 3-sulfamoylbenzoate?
The InChIKey is CIQGMMXXYBKXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-2-3-4-8-17-12(14)10-6-5-7-11(9-10)18(13,15)16/h5-7,9H,2-4,8H2,1H3,(H2,13,15,16).
What are the key properties of pentyl 3-sulfamoylbenzoate?
pentyl 3-sulfamoylbenzoate has a molecular weight of 271.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-sulfamoylbenzoate is sourced from PubChem (CID 21219764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).