4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine

C16H16F3NO5S — CID 86643218

IUPAC4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine
SMILESCOc1cccc(C(=NO)C(F)(F)F)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H8F3NO2.C7H8O3S/c1-15-7-4-2-3-6(5-7)8(13-14)9(10,11)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,14H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyWXUOOOYKKSNOSS-UHFFFAOYSA-N
MW391.37 g/mol
LogP3.68
Rot. Bonds3

About 4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine

4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine (PubChem CID 86643218) has the molecular formula C16H16F3NO5S and a molecular weight of 391.37 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine
PubChem CID86643218
Molecular FormulaC16H16F3NO5S
Molecular Weight391.37 g/mol
Exact Mass391.07
IUPAC Name4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine
SMILESCOc1cccc(C(=NO)C(F)(F)F)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H8F3NO2.C7H8O3S/c1-15-7-4-2-3-6(5-7)8(13-14)9(10,11)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,14H,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyWXUOOOYKKSNOSS-UHFFFAOYSA-N
XLogP3.68
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine?
The IUPAC name of 4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine (CID 86643218) is 4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine?
The canonical SMILES for 4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine is COc1cccc(C(=NO)C(F)(F)F)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine?
The InChIKey is WXUOOOYKKSNOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2.C7H8O3S/c1-15-7-4-2-3-6(5-7)8(13-14)9(10,11)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,14H,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine?
4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine has a molecular weight of 391.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;N-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]hydroxylamine is sourced from PubChem (CID 86643218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).