4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium

C23H25NO5S — CID 43833329

IUPAC4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[NH3+]C(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)
InChIKeyZLZGBBIPWXUQST-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.48
Rot. Bonds6

About 4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium

4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium (PubChem CID 43833329) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium
PubChem CID43833329
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[NH3+]C(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)
InChIKeyZLZGBBIPWXUQST-UHFFFAOYSA-N
XLogP2.48
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium?
The IUPAC name of 4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium (CID 43833329) is 4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium?
The canonical SMILES for 4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium is Cc1ccc(S(=O)(=O)[O-])cc1.[NH3+]C(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium?
The InChIKey is ZLZGBBIPWXUQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium?
4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium has a molecular weight of 427.52 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)azanium is sourced from PubChem (CID 43833329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).