2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate

C11H14Cl3NO3S — CID 24761686

IUPAC2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate
SMILESCC(C)(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H14Cl3NO3S/c1-10(2,9-6-4-3-5-7-9)15-19(16,17)18-8-11(12,13)14/h3-7,15H,8H2,1-2H3
InChIKeyWLPHHFDRCHUEEY-UHFFFAOYSA-N
MW346.66 g/mol
LogP3.14
Rot. Bonds5

About 2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate

2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate (PubChem CID 24761686) has the molecular formula C11H14Cl3NO3S and a molecular weight of 346.66 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate
PubChem CID24761686
Molecular FormulaC11H14Cl3NO3S
Molecular Weight346.66 g/mol
Exact Mass344.98
IUPAC Name2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate
SMILESCC(C)(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H14Cl3NO3S/c1-10(2,9-6-4-3-5-7-9)15-19(16,17)18-8-11(12,13)14/h3-7,15H,8H2,1-2H3
InChIKeyWLPHHFDRCHUEEY-UHFFFAOYSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.66
LogP ≤ 53.14
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-(2-phenylpropan-2-yl)sulfamate?
The IUPAC name of 2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate (CID 24761686) is 2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate is CC(C)(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of 2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate?
The InChIKey is WLPHHFDRCHUEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3NO3S/c1-10(2,9-6-4-3-5-7-9)15-19(16,17)18-8-11(12,13)14/h3-7,15H,8H2,1-2H3.
What are the key properties of 2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate?
2,2,2-trichloroethyl N-(2-phenylpropan-2-yl)sulfamate has a molecular weight of 346.66 g/mol, XLogP of 3.14, 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-(2-phenylpropan-2-yl)sulfamate is sourced from PubChem (CID 24761686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).