2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine

C11H14ClNO2S — CID 568923

IUPAC2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine
SMILESCc1ccc(S(=O)(=O)N2CC2(C)CCl)cc1
InChIInChI=1S/C11H14ClNO2S/c1-9-3-5-10(6-4-9)16(14,15)13-8-11(13,2)7-12/h3-6H,7-8H2,1-2H3
InChIKeyWEBFWKRVIFRTOY-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.00
Rot. Bonds3

About 2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine

2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 568923) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine
PubChem CID568923
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine
SMILESCc1ccc(S(=O)(=O)N2CC2(C)CCl)cc1
InChIInChI=1S/C11H14ClNO2S/c1-9-3-5-10(6-4-9)16(14,15)13-8-11(13,2)7-12/h3-6H,7-8H2,1-2H3
InChIKeyWEBFWKRVIFRTOY-UHFFFAOYSA-N
XLogP2.00
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of 2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine (CID 568923) is 2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for 2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for 2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine is Cc1ccc(S(=O)(=O)N2CC2(C)CCl)cc1.
What is the InChIKey of 2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is WEBFWKRVIFRTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-9-3-5-10(6-4-9)16(14,15)13-8-11(13,2)7-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine?
2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 259.76 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-methyl-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 568923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).