Methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate

C10H9F2NO4S — CID 167345313

IUPACmethyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1CN1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C10H9F2NO4S/c1-17-10(14)8-5-13(8)18(15,16)9-3-2-6(11)4-7(9)12/h2-4,8H,5H2,1H3
InChIKeyASYCGQWXZCMYCK-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.51
Rot. Bonds3

About Methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate

Methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate (PubChem CID 167345313) has the molecular formula C10H9F2NO4S and a molecular weight of 277.25 g/mol. Its IUPAC name is methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound NameMethyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate
PubChem CID167345313
Molecular FormulaC10H9F2NO4S
Molecular Weight277.25 g/mol
Exact Mass277.02
IUPAC Namemethyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1CN1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C10H9F2NO4S/c1-17-10(14)8-5-13(8)18(15,16)9-3-2-6(11)4-7(9)12/h2-4,8H,5H2,1H3
InChIKeyASYCGQWXZCMYCK-UHFFFAOYSA-N
XLogP0.51
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of Methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate (CID 167345313) is methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for Methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for Methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate is COC(=O)C1CN1S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of Methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is ASYCGQWXZCMYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4S/c1-17-10(14)8-5-13(8)18(15,16)9-3-2-6(11)4-7(9)12/h2-4,8H,5H2,1H3.
What are the key properties of Methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate?
Methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 277.25 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 1-(2,4-difluorophenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 167345313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).