Acetic acid, dichloro-, 2-(2,2-dichloro-N-(p-(methylsulfonyl)benzyl)acetamido)ethyl ester

HCID 19293

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Basic information

CAS: 3653-50-7
Standard SMILES: CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C(Cl)(Cl)COC(=O)C(Cl)Cl
InChIKey: ICAPSSPGFNKHOR-UHFFFAOYSA-N
Molecular formula: C14H15Cl4NO5S
Average molar mass: 451.1 g/mol
Monoisotopic mass: 448.942505

Names & identifiers

Preferred name: Acetic acid, dichloro-, 2-(2,2-dichloro-N-(p-(methylsulfonyl)benzyl)acetamido)ethyl ester
IUPAC: [2-[acetyl-[(4-methylsulfonylphenyl)methyl]amino]-2,2-dichloroethyl] 2,2-dichloroacetate

Names & synonyms

M & B 5472BRN 2824312DTXSID40190035RefChem:316601DTXCID50112526Acetic acid, dichloro-, 2-(2,2-dichloro-N-(p-(methylsulfonyl)benzyl)acetamido)ethyl ester[2-[acetyl-[(4-methylsulfonylphenyl)methyl]amino]-2,2-dichloroethyl] 2,2-dichloroacetate2,2-Dichloro-2-(N-{[4-(methanesulfonyl)phenyl]methyl}acetamido)ethyl dichloroacetate

Database identifiers

CAS: 3653-50-7
PubChem CID: 19293
DTXSID: DTXSID40190035

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 89.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 25
Formal charge: 0
Complexity: 583

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