2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate

C22H21FO4S — CID 23553180

IUPAC2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(Cc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C22H21FO4S/c1-17-2-12-22(13-3-17)28(24,25)27-15-14-26-21-10-6-19(7-11-21)16-18-4-8-20(23)9-5-18/h2-13H,14-16H2,1H3
InChIKeyJLNKZXIPSXUCSV-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.51
Rot. Bonds8

About 2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 23553180) has the molecular formula C22H21FO4S and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID23553180
Molecular FormulaC22H21FO4S
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(Cc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C22H21FO4S/c1-17-2-12-22(13-3-17)28(24,25)27-15-14-26-21-10-6-19(7-11-21)16-18-4-8-20(23)9-5-18/h2-13H,14-16H2,1H3
InChIKeyJLNKZXIPSXUCSV-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
4-[2-(3-Fluoro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10269175
4-[4,5-Difluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10385880
1,2-Difluoro-4-(3-fluoro-4-methoxyphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10548520
2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
6-[4,5-Difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 10597216
4-[2-(3,4-Dimethoxyphenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 10621294
3-Fluoro-4-methoxy-[1,1'';2'',1'''']terphenyl-4''''-sulfonic acid amide
CID 10808251
7-(4-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017344
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
5-(4-Benzyloxy-phenyl)-pentanesulfonyl fluoride
CID 44128291
[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate
CID 11362161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 23553180) is 2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc(Cc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is JLNKZXIPSXUCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO4S/c1-17-2-12-22(13-3-17)28(24,25)27-15-14-26-21-10-6-19(7-11-21)16-18-4-8-20(23)9-5-18/h2-13H,14-16H2,1H3.
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 400.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23553180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).