butyl 4-(chloromethylsulfonylamino)benzoate

C12H16ClNO4S — CID 55245248

IUPACbutyl 4-(chloromethylsulfonylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)CCl)cc1
InChIInChI=1S/C12H16ClNO4S/c1-2-3-8-18-12(15)10-4-6-11(7-5-10)14-19(16,17)9-13/h4-7,14H,2-3,8-9H2,1H3
InChIKeyYAZMRGKQRAAEBW-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.58
Rot. Bonds7

About butyl 4-(chloromethylsulfonylamino)benzoate

butyl 4-(chloromethylsulfonylamino)benzoate (PubChem CID 55245248) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is butyl 4-(chloromethylsulfonylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(chloromethylsulfonylamino)benzoate
PubChem CID55245248
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Namebutyl 4-(chloromethylsulfonylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)CCl)cc1
InChIInChI=1S/C12H16ClNO4S/c1-2-3-8-18-12(15)10-4-6-11(7-5-10)14-19(16,17)9-13/h4-7,14H,2-3,8-9H2,1H3
InChIKeyYAZMRGKQRAAEBW-UHFFFAOYSA-N
XLogP2.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
propyl 4-(2-methylpropylsulfonylamino)benzoate
CID 62999829
hexyl 4-(dimethylsulfamoylamino)benzoate
CID 110443478
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
butyl 4-sulfamoylbenzoate
CID 23274639
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate
CID 166186977
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

Frequently Asked Questions

What is the IUPAC name of butyl 4-(chloromethylsulfonylamino)benzoate?
The IUPAC name of butyl 4-(chloromethylsulfonylamino)benzoate (CID 55245248) is butyl 4-(chloromethylsulfonylamino)benzoate.
What is the SMILES notation for butyl 4-(chloromethylsulfonylamino)benzoate?
The canonical SMILES for butyl 4-(chloromethylsulfonylamino)benzoate is CCCCOC(=O)c1ccc(NS(=O)(=O)CCl)cc1.
What is the InChIKey of butyl 4-(chloromethylsulfonylamino)benzoate?
The InChIKey is YAZMRGKQRAAEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-2-3-8-18-12(15)10-4-6-11(7-5-10)14-19(16,17)9-13/h4-7,14H,2-3,8-9H2,1H3.
What are the key properties of butyl 4-(chloromethylsulfonylamino)benzoate?
butyl 4-(chloromethylsulfonylamino)benzoate has a molecular weight of 305.78 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(chloromethylsulfonylamino)benzoate is sourced from PubChem (CID 55245248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).