4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine

C17H18F3NO4S — CID 139510506

IUPAC4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine
SMILESCc1ccc(S(=O)(=O)O)cc1.FC(F)(F)Oc1cccc(C2CNC2)c1
InChIInChI=1S/C10H10F3NO.C7H8O3S/c11-10(12,13)15-9-3-1-2-7(4-9)8-5-14-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,8,14H,5-6H2;2-5H,1H3,(H,8,9,10)
InChIKeyTXTXBWSRWUJXOE-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.51
Rot. Bonds3

About 4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine

4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine (PubChem CID 139510506) has the molecular formula C17H18F3NO4S and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine
PubChem CID139510506
Molecular FormulaC17H18F3NO4S
Molecular Weight389.40 g/mol
Exact Mass389.09
IUPAC Name4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine
SMILESCc1ccc(S(=O)(=O)O)cc1.FC(F)(F)Oc1cccc(C2CNC2)c1
InChIInChI=1S/C10H10F3NO.C7H8O3S/c11-10(12,13)15-9-3-1-2-7(4-9)8-5-14-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,8,14H,5-6H2;2-5H,1H3,(H,8,9,10)
InChIKeyTXTXBWSRWUJXOE-UHFFFAOYSA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine?
The IUPAC name of 4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine (CID 139510506) is 4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine?
The canonical SMILES for 4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine is Cc1ccc(S(=O)(=O)O)cc1.FC(F)(F)Oc1cccc(C2CNC2)c1.
What is the InChIKey of 4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine?
The InChIKey is TXTXBWSRWUJXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO.C7H8O3S/c11-10(12,13)15-9-3-1-2-7(4-9)8-5-14-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,8,14H,5-6H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine?
4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine has a molecular weight of 389.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;3-[3-(trifluoromethoxy)phenyl]azetidine is sourced from PubChem (CID 139510506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).