methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate

C9H9BrClNO4S — CID 83085221

IUPACmethyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NS(=O)(=O)CBr
InChIInChI=1S/C9H9BrClNO4S/c1-16-9(13)7-4-6(11)2-3-8(7)12-17(14,15)5-10/h2-4,12H,5H2,1H3
InChIKeyOQGXOBOZMLJWLG-UHFFFAOYSA-N
MW342.60 g/mol
LogP2.22
Rot. Bonds4

About methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate

methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate (PubChem CID 83085221) has the molecular formula C9H9BrClNO4S and a molecular weight of 342.60 g/mol. Its IUPAC name is methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate
PubChem CID83085221
Molecular FormulaC9H9BrClNO4S
Molecular Weight342.60 g/mol
Exact Mass340.91
IUPAC Namemethyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NS(=O)(=O)CBr
InChIInChI=1S/C9H9BrClNO4S/c1-16-9(13)7-4-6(11)2-3-8(7)12-17(14,15)5-10/h2-4,12H,5H2,1H3
InChIKeyOQGXOBOZMLJWLG-UHFFFAOYSA-N
XLogP2.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate
CID 83083614
methyl 5-chloro-2-(methanesulfonamido)benzoate
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methyl 5-chloro-2-(sulfamoylamino)benzoate
CID 112573330
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
methyl 5-chloro-2-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 122187079
2-[(5-chloro-2-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361877
4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
CID 71212919
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
methyl 4-chloro-2-(sulfamoylamino)benzoate
CID 112573367
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate
CID 79585945

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate?
The IUPAC name of methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate (CID 83085221) is methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate.
What is the SMILES notation for methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate?
The canonical SMILES for methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1NS(=O)(=O)CBr.
What is the InChIKey of methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate?
The InChIKey is OQGXOBOZMLJWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO4S/c1-16-9(13)7-4-6(11)2-3-8(7)12-17(14,15)5-10/h2-4,12H,5H2,1H3.
What are the key properties of methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate?
methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate has a molecular weight of 342.60 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate is sourced from PubChem (CID 83085221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).