[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate

C16H16O5S — CID 22752020

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(C(=O)COS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C16H16O5S/c1-12-6-8-15(9-7-12)22(18,19)21-11-16(17)13-4-3-5-14(10-13)20-2/h3-10H,11H2,1-2H3
InChIKeyGDZUIKFDZXPXOW-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.59
Rot. Bonds6

About [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate

[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 22752020) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID22752020
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(C(=O)COS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C16H16O5S/c1-12-6-8-15(9-7-12)22(18,19)21-11-16(17)13-4-3-5-14(10-13)20-2/h3-10H,11H2,1-2H3
InChIKeyGDZUIKFDZXPXOW-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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 [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate (CID 22752020) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate is COc1cccc(C(=O)COS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is GDZUIKFDZXPXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-12-6-8-15(9-7-12)22(18,19)21-11-16(17)13-4-3-5-14(10-13)20-2/h3-10H,11H2,1-2H3.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate?
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 320.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 22752020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).