(3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate

C17H18O4S — CID 10403596

IUPAC(3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate
SMILESCC(=O)C(Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O4S/c1-13-8-10-16(11-9-13)22(19,20)21-17(14(2)18)12-15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3
InChIKeyGNOMIQUSXOTDFM-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.90
Rot. Bonds6

About (3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate

(3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate (PubChem CID 10403596) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate
PubChem CID10403596
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate
SMILESCC(=O)C(Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O4S/c1-13-8-10-16(11-9-13)22(19,20)21-17(14(2)18)12-15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3
InChIKeyGNOMIQUSXOTDFM-UHFFFAOYSA-N
XLogP2.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate (CID 10403596) is (3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate is CC(=O)C(Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is GNOMIQUSXOTDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-13-8-10-16(11-9-13)22(19,20)21-17(14(2)18)12-15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3.
What are the key properties of (3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate?
(3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 318.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 10403596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).