butyl 4-sulfamoylbenzoate

C11H15NO4S — CID 23274639

IUPACbutyl 4-sulfamoylbenzoate
SMILESCCCCOC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H15NO4S/c1-2-3-8-16-11(13)9-4-6-10(7-5-9)17(12,14)15/h4-7H,2-3,8H2,1H3,(H2,12,14,15)
InChIKeyZMMSBDVMJNGQMZ-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.29
Rot. Bonds5

About butyl 4-sulfamoylbenzoate

butyl 4-sulfamoylbenzoate (PubChem CID 23274639) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is butyl 4-sulfamoylbenzoate.

Molecular Properties

Compound Namebutyl 4-sulfamoylbenzoate
PubChem CID23274639
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Namebutyl 4-sulfamoylbenzoate
SMILESCCCCOC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H15NO4S/c1-2-3-8-16-11(13)9-4-6-10(7-5-9)17(12,14)15/h4-7H,2-3,8H2,1H3,(H2,12,14,15)
InChIKeyZMMSBDVMJNGQMZ-UHFFFAOYSA-N
XLogP1.29
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.29
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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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 4-(methylsulfonylmethyl)benzoate
CID 112723686
azane;butyl 4-aminobenzoate
CID 175088613
butyl 2-bromo-5-sulfamoylbenzoate
CID 60730717
(111C)butyl benzoate
CID 11994383
2-[ethyl(propan-2-yl)amino]ethyl 4-sulfamoylbenzoate
CID 25061352
dodecyl 3-sulfamoylbenzoate
CID 57216303
propyl 4-ethylsulfonylbenzoate
CID 142374823

Frequently Asked Questions

What is the IUPAC name of butyl 4-sulfamoylbenzoate?
The IUPAC name of butyl 4-sulfamoylbenzoate (CID 23274639) is butyl 4-sulfamoylbenzoate.
What is the SMILES notation for butyl 4-sulfamoylbenzoate?
The canonical SMILES for butyl 4-sulfamoylbenzoate is CCCCOC(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of butyl 4-sulfamoylbenzoate?
The InChIKey is ZMMSBDVMJNGQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-3-8-16-11(13)9-4-6-10(7-5-9)17(12,14)15/h4-7H,2-3,8H2,1H3,(H2,12,14,15).
What are the key properties of butyl 4-sulfamoylbenzoate?
butyl 4-sulfamoylbenzoate has a molecular weight of 257.31 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-sulfamoylbenzoate is sourced from PubChem (CID 23274639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).