(3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate

C15H13FO5S — CID 125468043

IUPAC(3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(F)c(C(C)=O)c2)cc1
InChIInChI=1S/C15H13FO5S/c1-10(17)14-9-12(5-8-15(14)16)21-22(18,19)13-6-3-11(20-2)4-7-13/h3-9H,1-2H3
InChIKeySQLIOUHQTNWILF-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.80
Rot. Bonds5

About (3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate

(3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate (PubChem CID 125468043) has the molecular formula C15H13FO5S and a molecular weight of 324.33 g/mol. Its IUPAC name is (3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name(3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate
PubChem CID125468043
Molecular FormulaC15H13FO5S
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name(3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(F)c(C(C)=O)c2)cc1
InChIInChI=1S/C15H13FO5S/c1-10(17)14-9-12(5-8-15(14)16)21-22(18,19)13-6-3-11(20-2)4-7-13/h3-9H,1-2H3
InChIKeySQLIOUHQTNWILF-UHFFFAOYSA-N
XLogP2.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethanone
CID 16750524
4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
CID 100772
1,3-Diarylprop-2-yn-1-one, 13l
CID 11659658
Sulfamic acid 3-(3-methoxy-benzoyl)-phenyl ester
CID 44306686
1-[3-[(4-Fluorophenyl)methoxy]phenyl]ethanone
CID 9837722
Benzoic acid, 5-methoxy-2-sulfamoyl-, methyl ester
CID 50944
Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
2-(Benzenesulfonylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 44564523
1-[4-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)sulfonylprop-1-enyl]phenyl]ethanone
CID 168271698
(2E)-1-(4-fluorophenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346467
(E)-1-(3-fluorophenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 22155188
(E)-1-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 70687966

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate?
The IUPAC name of (3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate (CID 125468043) is (3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate.
What is the SMILES notation for (3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate?
The canonical SMILES for (3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc(F)c(C(C)=O)c2)cc1.
What is the InChIKey of (3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate?
The InChIKey is SQLIOUHQTNWILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO5S/c1-10(17)14-9-12(5-8-15(14)16)21-22(18,19)13-6-3-11(20-2)4-7-13/h3-9H,1-2H3.
What are the key properties of (3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate?
(3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate has a molecular weight of 324.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate is sourced from PubChem (CID 125468043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).