3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid

C20H27NO3S — CID 139510179

IUPAC3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid
SMILESCC(C)(C)c1ccc(C2CNC2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H19N.C7H8O3S/c1-13(2,3)12-6-4-10(5-7-12)11-8-14-9-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,11,14H,8-9H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyPFLIQXHVRWFZIM-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.91
Rot. Bonds2

About 3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid

3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid (PubChem CID 139510179) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid
PubChem CID139510179
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid
SMILESCC(C)(C)c1ccc(C2CNC2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H19N.C7H8O3S/c1-13(2,3)12-6-4-10(5-7-12)11-8-14-9-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,11,14H,8-9H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyPFLIQXHVRWFZIM-UHFFFAOYSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid?
The IUPAC name of 3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid (CID 139510179) is 3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid is CC(C)(C)c1ccc(C2CNC2)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid?
The InChIKey is PFLIQXHVRWFZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C7H8O3S/c1-13(2,3)12-6-4-10(5-7-12)11-8-14-9-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,11,14H,8-9H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid?
3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid has a molecular weight of 361.51 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 139510179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).