2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate

C10H11BrCl3NO3S — CID 24761800

IUPAC2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate
SMILESCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrCl3NO3S/c1-7(8-2-4-9(11)5-3-8)15-19(16,17)18-6-10(12,13)14/h2-5,7,15H,6H2,1H3
InChIKeyAFZQCXNJLCCUGQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.73
Rot. Bonds5

About 2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate

2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate (PubChem CID 24761800) has the molecular formula C10H11BrCl3NO3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate
PubChem CID24761800
Molecular FormulaC10H11BrCl3NO3S
Molecular Weight411.53 g/mol
Exact Mass408.87
IUPAC Name2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate
SMILESCC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrCl3NO3S/c1-7(8-2-4-9(11)5-3-8)15-19(16,17)18-6-10(12,13)14/h2-5,7,15H,6H2,1H3
InChIKeyAFZQCXNJLCCUGQ-UHFFFAOYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate?
The IUPAC name of 2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate (CID 24761800) is 2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate is CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(Br)cc1.
What is the InChIKey of 2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate?
The InChIKey is AFZQCXNJLCCUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrCl3NO3S/c1-7(8-2-4-9(11)5-3-8)15-19(16,17)18-6-10(12,13)14/h2-5,7,15H,6H2,1H3.
What are the key properties of 2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate?
2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate has a molecular weight of 411.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate is sourced from PubChem (CID 24761800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).