4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine

C16H18F3NO3S2 — CID 131846127

IUPAC4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(CSC(F)(F)F)c1ccccc1
InChIInChI=1S/C9H10F3NS.C7H8O3S/c10-9(11,12)14-6-8(13)7-4-2-1-3-5-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8H,6,13H2;2-5H,1H3,(H,8,9,10)
InChIKeyJGIFXJSWUUVNBZ-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.18
Rot. Bonds4

About 4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine

4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 131846127) has the molecular formula C16H18F3NO3S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID131846127
Molecular FormulaC16H18F3NO3S2
Molecular Weight393.45 g/mol
Exact Mass393.07
IUPAC Name4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(CSC(F)(F)F)c1ccccc1
InChIInChI=1S/C9H10F3NS.C7H8O3S/c10-9(11,12)14-6-8(13)7-4-2-1-3-5-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8H,6,13H2;2-5H,1H3,(H,8,9,10)
InChIKeyJGIFXJSWUUVNBZ-UHFFFAOYSA-N
XLogP4.18
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.18
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;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of 4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine (CID 131846127) is 4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for 4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine is Cc1ccc(S(=O)(=O)O)cc1.NC(CSC(F)(F)F)c1ccccc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is JGIFXJSWUUVNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NS.C7H8O3S/c10-9(11,12)14-6-8(13)7-4-2-1-3-5-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8H,6,13H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine?
4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 393.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;1-phenyl-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 131846127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).