methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate

C12H15NO4S — CID 14321658

IUPACmethyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
SMILESCOC(=O)C1CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO4S/c1-9-3-5-10(6-4-9)18(15,16)13-8-7-11(13)12(14)17-2/h3-6,11H,7-8H2,1-2H3
InChIKeyPVBGMGZHVFMCPX-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.93
Rot. Bonds3

About methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate

methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate (PubChem CID 14321658) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
PubChem CID14321658
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
SMILESCOC(=O)C1CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO4S/c1-9-3-5-10(6-4-9)18(15,16)13-8-7-11(13)12(14)17-2/h3-6,11H,7-8H2,1-2H3
InChIKeyPVBGMGZHVFMCPX-UHFFFAOYSA-N
XLogP0.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate (CID 14321658) is methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate is COC(=O)C1CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The InChIKey is PVBGMGZHVFMCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-3-5-10(6-4-9)18(15,16)13-8-7-11(13)12(14)17-2/h3-6,11H,7-8H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate is sourced from PubChem (CID 14321658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).