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

C18H20O5S — CID 12584676

IUPAC[4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(CCC(=O)COS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H20O5S/c1-14-6-10-18(11-7-14)24(20,21)23-13-16(19)9-8-15-4-3-5-17(12-15)22-2/h3-7,10-12H,8-9,13H2,1-2H3
InChIKeyUZKHUQVSUMLJHT-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.91
Rot. Bonds8

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

[4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate (PubChem CID 12584676) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is [4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate
PubChem CID12584676
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name[4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(CCC(=O)COS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H20O5S/c1-14-6-10-18(11-7-14)24(20,21)23-13-16(19)9-8-15-4-3-5-17(12-15)22-2/h3-7,10-12H,8-9,13H2,1-2H3
InChIKeyUZKHUQVSUMLJHT-UHFFFAOYSA-N
XLogP2.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.91
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-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate (CID 12584676) is [4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate is COc1cccc(CCC(=O)COS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate?
The InChIKey is UZKHUQVSUMLJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-14-6-10-18(11-7-14)24(20,21)23-13-16(19)9-8-15-4-3-5-17(12-15)22-2/h3-7,10-12H,8-9,13H2,1-2H3.
What are the key properties of [4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate?
[4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate has a molecular weight of 348.42 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12584676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).