[4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate

C16H16O5S — CID 23034396

IUPAC[4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate
SMILESCOC(C=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O5S/c1-12-3-9-15(10-4-12)22(18,19)21-14-7-5-13(6-8-14)16(11-17)20-2/h3-11,16H,1-2H3
InChIKeySDPKSFHWRXZGLN-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.65
Rot. Bonds6

About [4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate

[4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 23034396) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is [4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID23034396
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name[4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate
SMILESCOC(C=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O5S/c1-12-3-9-15(10-4-12)22(18,19)21-14-7-5-13(6-8-14)16(11-17)20-2/h3-11,16H,1-2H3
InChIKeySDPKSFHWRXZGLN-UHFFFAOYSA-N
XLogP2.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate (CID 23034396) is [4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate is COC(C=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is SDPKSFHWRXZGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-12-3-9-15(10-4-12)22(18,19)21-14-7-5-13(6-8-14)16(11-17)20-2/h3-11,16H,1-2H3.
What are the key properties of [4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate?
[4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 320.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methoxy-2-oxoethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23034396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).