4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine

C11H16F3NO3S2 — CID 131846128

IUPAC4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine
SMILESCC(N)CSC(F)(F)F.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C4H8F3NS/c1-6-2-4-7(5-3-6)11(8,9)10;1-3(8)2-9-4(5,6)7/h2-5H,1H3,(H,8,9,10);3H,2,8H2,1H3
InChIKeyJCJHZYIJCSXYRI-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.83
Rot. Bonds3

About 4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine

4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine (PubChem CID 131846128) has the molecular formula C11H16F3NO3S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine
PubChem CID131846128
Molecular FormulaC11H16F3NO3S2
Molecular Weight331.38 g/mol
Exact Mass331.05
IUPAC Name4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine
SMILESCC(N)CSC(F)(F)F.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C4H8F3NS/c1-6-2-4-7(5-3-6)11(8,9)10;1-3(8)2-9-4(5,6)7/h2-5H,1H3,(H,8,9,10);3H,2,8H2,1H3
InChIKeyJCJHZYIJCSXYRI-UHFFFAOYSA-N
XLogP2.83
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.83
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

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CID 131846127
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CID 6371597
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λ2-stannane;4-methylbenzenesulfonic acid
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hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711
3-ethylpentan-3-amine;4-methylbenzenesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine?
The IUPAC name of 4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine (CID 131846128) is 4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine?
The canonical SMILES for 4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine is CC(N)CSC(F)(F)F.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine?
The InChIKey is JCJHZYIJCSXYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H8F3NS/c1-6-2-4-7(5-3-6)11(8,9)10;1-3(8)2-9-4(5,6)7/h2-5H,1H3,(H,8,9,10);3H,2,8H2,1H3.
What are the key properties of 4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine?
4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine has a molecular weight of 331.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;1-(trifluoromethylsulfanyl)propan-2-amine is sourced from PubChem (CID 131846128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).