(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate

C12H15NO4S — CID 154632471

IUPAC(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
SMILESCC(=O)N1CC(OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C12H15NO4S/c1-9-3-5-12(6-4-9)18(15,16)17-11-7-13(8-11)10(2)14/h3-6,11H,7-8H2,1-2H3
InChIKeyWJCFAVIDYHFVME-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.93
Rot. Bonds3

About (1-acetylazetidin-3-yl) 4-methylbenzenesulfonate

(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate (PubChem CID 154632471) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (1-acetylazetidin-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
PubChem CID154632471
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
SMILESCC(=O)N1CC(OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C12H15NO4S/c1-9-3-5-12(6-4-9)18(15,16)17-11-7-13(8-11)10(2)14/h3-6,11H,7-8H2,1-2H3
InChIKeyWJCFAVIDYHFVME-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 146346588
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212
(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate
CID 57425889
[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 10969516
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351

Frequently Asked Questions

What is the IUPAC name of (1-acetylazetidin-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-acetylazetidin-3-yl) 4-methylbenzenesulfonate (CID 154632471) is (1-acetylazetidin-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-acetylazetidin-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-acetylazetidin-3-yl) 4-methylbenzenesulfonate is CC(=O)N1CC(OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (1-acetylazetidin-3-yl) 4-methylbenzenesulfonate?
The InChIKey is WJCFAVIDYHFVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-3-5-12(6-4-9)18(15,16)17-11-7-13(8-11)10(2)14/h3-6,11H,7-8H2,1-2H3.
What are the key properties of (1-acetylazetidin-3-yl) 4-methylbenzenesulfonate?
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate 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 (1-acetylazetidin-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 154632471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).