[4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate

C16H16O5S — CID 87297237

IUPAC[4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate
SMILESCOC(C(C)=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16O5S/c1-12(17)16(20-2)13-8-10-14(11-9-13)21-22(18,19)15-6-4-3-5-7-15/h3-11,16H,1-2H3
InChIKeyNFSFYNBAIQWEOP-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.73
Rot. Bonds6

About [4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate

[4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate (PubChem CID 87297237) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is [4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate
PubChem CID87297237
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name[4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate
SMILESCOC(C(C)=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16O5S/c1-12(17)16(20-2)13-8-10-14(11-9-13)21-22(18,19)15-6-4-3-5-7-15/h3-11,16H,1-2H3
InChIKeyNFSFYNBAIQWEOP-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate?
The IUPAC name of [4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate (CID 87297237) is [4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate is COC(C(C)=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate?
The InChIKey is NFSFYNBAIQWEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-12(17)16(20-2)13-8-10-14(11-9-13)21-22(18,19)15-6-4-3-5-7-15/h3-11,16H,1-2H3.
What are the key properties of [4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate?
[4-(1-methoxy-2-oxopropyl)phenyl] benzenesulfonate has a molecular weight of 320.37 g/mol, XLogP of 2.73, 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-oxopropyl)phenyl] benzenesulfonate is sourced from PubChem (CID 87297237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).