(3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate

C16H16O4S — CID 11162511

IUPAC(3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16O4S/c1-13-7-9-15(10-8-13)21(18,19)20-12-11-16(17)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyHXZXIKYOTCTJNM-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.97
Rot. Bonds6

About (3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate

(3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate (PubChem CID 11162511) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is (3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate
PubChem CID11162511
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name(3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16O4S/c1-13-7-9-15(10-8-13)21(18,19)20-12-11-16(17)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyHXZXIKYOTCTJNM-UHFFFAOYSA-N
XLogP2.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.97
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-3-phenylpropyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate (CID 11162511) is (3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(=O)c2ccccc2)cc1.
What is the InChIKey of (3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate?
The InChIKey is HXZXIKYOTCTJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-13-7-9-15(10-8-13)21(18,19)20-12-11-16(17)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of (3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate?
(3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate has a molecular weight of 304.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenylpropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 11162511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).