4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine

C19H22F3NO4S — CID 130475856

IUPAC4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine
SMILESCc1cc(C(F)(F)F)ccc1COC1CNC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H14F3NO.C7H8O3S/c1-8-4-10(12(13,14)15)3-2-9(8)7-17-11-5-16-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,11,16H,5-7H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyDJUDCJZKHORBOC-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.74
Rot. Bonds4

About 4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine

4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine (PubChem CID 130475856) has the molecular formula C19H22F3NO4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine
PubChem CID130475856
Molecular FormulaC19H22F3NO4S
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC Name4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine
SMILESCc1cc(C(F)(F)F)ccc1COC1CNC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H14F3NO.C7H8O3S/c1-8-4-10(12(13,14)15)3-2-9(8)7-17-11-5-16-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,11,16H,5-7H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyDJUDCJZKHORBOC-UHFFFAOYSA-N
XLogP3.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid
CID 174242581
3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid
CID 139510179
1-[4-(azetidin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)azetidine;4-methylbenzenesulfonic acid
CID 172762827
4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine
CID 139510506
3-[[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine
CID 146589611
3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid
CID 146380728
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 171338374
ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 168719729
4-methylbenzenesulfonic acid
CID 157221593
2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
CID 175571921
2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid
CID 117221220
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine?
The IUPAC name of 4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine (CID 130475856) is 4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine?
The canonical SMILES for 4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine is Cc1cc(C(F)(F)F)ccc1COC1CNC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine?
The InChIKey is DJUDCJZKHORBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO.C7H8O3S/c1-8-4-10(12(13,14)15)3-2-9(8)7-17-11-5-16-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,11,16H,5-7H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine?
4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine has a molecular weight of 417.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;3-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]azetidine is sourced from PubChem (CID 130475856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).