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

C17H18O5S — CID 23034486

IUPAC[4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate
SMILESCOC(C(C)=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O5S/c1-12-4-10-16(11-5-12)23(19,20)22-15-8-6-14(7-9-15)17(21-3)13(2)18/h4-11,17H,1-3H3
InChIKeyKTITZUUZPVJMEX-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.04
Rot. Bonds6

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

[4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 23034486) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is [4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate
PubChem CID23034486
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name[4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate
SMILESCOC(C(C)=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O5S/c1-12-4-10-16(11-5-12)23(19,20)22-15-8-6-14(7-9-15)17(21-3)13(2)18/h4-11,17H,1-3H3
InChIKeyKTITZUUZPVJMEX-UHFFFAOYSA-N
XLogP3.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.04
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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Related Compounds

Methyl 4-[(4-methylbenzenesulfonyl)oxy]benzoate
CID 1771995
Ethyl 4-(4-methylphenyl)sulfonyloxybenzoate
CID 1772310
2-(4-Methoxyphenyl)-2-oxoethyl 4-methylbenzenesulfonate
CID 10881741
[1-(4-Methoxyphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 20165269
[2-(3-Methoxyphenyl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 22752020
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 177856632
[4-(3-Oxobutyl)phenyl] 3-fluoro-4-methylbenzenesulfonate
CID 39619903
[4-(3-Oxobutyl)phenyl] 2-fluoro-4-methylbenzenesulfonate
CID 60264270
Butyl 4-[(4-methylbenzenesulfonyl)oxy]benzoate
CID 4602458
[4-(3-Methoxyphenyl)-2-oxobutyl] 4-methylbenzenesulfonate
CID 12584676
4-[[(4-Methylphenyl)sulfonyl]oxy]benzenebutanal
CID 19739351
[4-(3-Oxopropyl)phenyl] 4-methylbenzenesulfonate
CID 19739364

Frequently Asked Questions

What is the IUPAC name of [4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate (CID 23034486) is [4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate is COC(C(C)=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is KTITZUUZPVJMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-12-4-10-16(11-5-12)23(19,20)22-15-8-6-14(7-9-15)17(21-3)13(2)18/h4-11,17H,1-3H3.
What are the key properties of [4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate?
[4-(1-methoxy-2-oxopropyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 334.39 g/mol, XLogP of 3.04, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 23034486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).