[4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate

C19H19FO5S — CID 7849743

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19FO5S/c1-13-5-10-16(26(2,23)24)12-17(13)19(22)25-11-3-4-18(21)14-6-8-15(20)9-7-14/h5-10,12H,3-4,11H2,1-2H3
InChIKeyGCIIJMJCDFJOHZ-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.36
Rot. Bonds7

About [4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate

[4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849743) has the molecular formula C19H19FO5S and a molecular weight of 378.42 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849743
Molecular FormulaC19H19FO5S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19FO5S/c1-13-5-10-16(26(2,23)24)12-17(13)19(22)25-11-3-4-18(21)14-6-8-15(20)9-7-14/h5-10,12H,3-4,11H2,1-2H3
InChIKeyGCIIJMJCDFJOHZ-UHFFFAOYSA-N
XLogP3.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate
CID 7568336
[(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 29435492
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849220
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032
butyl 5-chlorosulfonyl-2-methylbenzoate
CID 65397685
2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849697
[4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483482
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9059199
3-cyanopropyl 2-methyl-5-sulfamoylbenzoate
CID 46573580
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 31682557
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate (CID 7849743) is [4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is GCIIJMJCDFJOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO5S/c1-13-5-10-16(26(2,23)24)12-17(13)19(22)25-11-3-4-18(21)14-6-8-15(20)9-7-14/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate?
[4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 378.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).