4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine

C17H23NO4S — CID 129104588

IUPAC4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine
SMILESCC(C)C(NO)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO.C7H8O3S/c1-8(2)10(11-12)9-6-4-3-5-7-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,10-12H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyKSCYHCZJXYLSEX-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.60
Rot. Bonds4

About 4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine

4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine (PubChem CID 129104588) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine
PubChem CID129104588
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine
SMILESCC(C)C(NO)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO.C7H8O3S/c1-8(2)10(11-12)9-6-4-3-5-7-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,10-12H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyKSCYHCZJXYLSEX-UHFFFAOYSA-N
XLogP3.60
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine?
The IUPAC name of 4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine (CID 129104588) is 4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine?
The canonical SMILES for 4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine is CC(C)C(NO)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine?
The InChIKey is KSCYHCZJXYLSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.C7H8O3S/c1-8(2)10(11-12)9-6-4-3-5-7-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,10-12H,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine?
4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine has a molecular weight of 337.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;N-(2-methyl-1-phenylpropyl)hydroxylamine is sourced from PubChem (CID 129104588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).