1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine

C11H10BrF4NO2S — CID 177395353

IUPAC1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine
SMILESO=S(=O)(Cc1ccccc1)N1CC1C(F)(F)C(F)(F)Br
InChIInChI=1S/C11H10BrF4NO2S/c12-11(15,16)10(13,14)9-6-17(9)20(18,19)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyNALANZPIORUVMV-UHFFFAOYSA-N
MW376.17 g/mol
LogP2.82
Rot. Bonds5

About 1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine

1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine (PubChem CID 177395353) has the molecular formula C11H10BrF4NO2S and a molecular weight of 376.17 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine.

Molecular Properties

Compound Name1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine
PubChem CID177395353
Molecular FormulaC11H10BrF4NO2S
Molecular Weight376.17 g/mol
Exact Mass374.96
IUPAC Name1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine
SMILESO=S(=O)(Cc1ccccc1)N1CC1C(F)(F)C(F)(F)Br
InChIInChI=1S/C11H10BrF4NO2S/c12-11(15,16)10(13,14)9-6-17(9)20(18,19)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyNALANZPIORUVMV-UHFFFAOYSA-N
XLogP2.82
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 82251755

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine?
The IUPAC name of 1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine (CID 177395353) is 1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine.
What is the SMILES notation for 1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine?
The canonical SMILES for 1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine is O=S(=O)(Cc1ccccc1)N1CC1C(F)(F)C(F)(F)Br.
What is the InChIKey of 1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine?
The InChIKey is NALANZPIORUVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF4NO2S/c12-11(15,16)10(13,14)9-6-17(9)20(18,19)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine?
1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine has a molecular weight of 376.17 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine is sourced from PubChem (CID 177395353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).