butyl 4-(4-sulfamoyloxyphenyl)benzoate

C17H19NO5S — CID 10405528

IUPACbutyl 4-(4-sulfamoyloxyphenyl)benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H19NO5S/c1-2-3-12-22-17(19)15-6-4-13(5-7-15)14-8-10-16(11-9-14)23-24(18,20)21/h4-11H,2-3,12H2,1H3,(H2,18,20,21)
InChIKeyLKEFKMKQFMTWSV-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.89
Rot. Bonds7

About butyl 4-(4-sulfamoyloxyphenyl)benzoate

butyl 4-(4-sulfamoyloxyphenyl)benzoate (PubChem CID 10405528) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is butyl 4-(4-sulfamoyloxyphenyl)benzoate.

Molecular Properties

Compound Namebutyl 4-(4-sulfamoyloxyphenyl)benzoate
PubChem CID10405528
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Namebutyl 4-(4-sulfamoyloxyphenyl)benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H19NO5S/c1-2-3-12-22-17(19)15-6-4-13(5-7-15)14-8-10-16(11-9-14)23-24(18,20)21/h4-11H,2-3,12H2,1H3,(H2,18,20,21)
InChIKeyLKEFKMKQFMTWSV-UHFFFAOYSA-N
XLogP2.89
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 butyl 4-(4-sulfamoyloxyphenyl)benzoate?
The IUPAC name of butyl 4-(4-sulfamoyloxyphenyl)benzoate (CID 10405528) is butyl 4-(4-sulfamoyloxyphenyl)benzoate.
What is the SMILES notation for butyl 4-(4-sulfamoyloxyphenyl)benzoate?
The canonical SMILES for butyl 4-(4-sulfamoyloxyphenyl)benzoate is CCCCOC(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1.
What is the InChIKey of butyl 4-(4-sulfamoyloxyphenyl)benzoate?
The InChIKey is LKEFKMKQFMTWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-2-3-12-22-17(19)15-6-4-13(5-7-15)14-8-10-16(11-9-14)23-24(18,20)21/h4-11H,2-3,12H2,1H3,(H2,18,20,21).
What are the key properties of butyl 4-(4-sulfamoyloxyphenyl)benzoate?
butyl 4-(4-sulfamoyloxyphenyl)benzoate has a molecular weight of 349.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-sulfamoyloxyphenyl)benzoate is sourced from PubChem (CID 10405528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).