[4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate

C16H16O4S — CID 19739364

IUPAC[4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CCC=O)cc2)cc1
InChIInChI=1S/C16H16O4S/c1-13-4-10-16(11-5-13)21(18,19)20-15-8-6-14(7-9-15)3-2-12-17/h4-12H,2-3H2,1H3
InChIKeyJMZTZVZFCZZCSZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.89
Rot. Bonds6

About [4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate

[4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 19739364) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is [4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate
PubChem CID19739364
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name[4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CCC=O)cc2)cc1
InChIInChI=1S/C16H16O4S/c1-13-4-10-16(11-5-13)21(18,19)20-15-8-6-14(7-9-15)3-2-12-17/h4-12H,2-3H2,1H3
InChIKeyJMZTZVZFCZZCSZ-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate (CID 19739364) is [4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(CCC=O)cc2)cc1.
What is the InChIKey of [4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is JMZTZVZFCZZCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-13-4-10-16(11-5-13)21(18,19)20-15-8-6-14(7-9-15)3-2-12-17/h4-12H,2-3H2,1H3.
What are the key properties of [4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate?
[4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 304.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxopropyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 19739364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).