2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate

C23H23FO5S — CID 23553246

IUPAC2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCOc1ccc(Cc2ccc(OCCOS(=O)(=O)c3ccc(C)cc3)cc2)cc1F
InChIInChI=1S/C23H23FO5S/c1-17-3-10-21(11-4-17)30(25,26)29-14-13-28-20-8-5-18(6-9-20)15-19-7-12-23(27-2)22(24)16-19/h3-12,16H,13-15H2,1-2H3
InChIKeyJHJRYIQDFOHWIV-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.52
Rot. Bonds9

About 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 23553246) has the molecular formula C23H23FO5S and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID23553246
Molecular FormulaC23H23FO5S
Molecular Weight430.50 g/mol
Exact Mass430.13
IUPAC Name2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCOc1ccc(Cc2ccc(OCCOS(=O)(=O)c3ccc(C)cc3)cc2)cc1F
InChIInChI=1S/C23H23FO5S/c1-17-3-10-21(11-4-17)30(25,26)29-14-13-28-20-8-5-18(6-9-20)15-19-7-12-23(27-2)22(24)16-19/h3-12,16H,13-15H2,1-2H3
InChIKeyJHJRYIQDFOHWIV-UHFFFAOYSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 23553246) is 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate is COc1ccc(Cc2ccc(OCCOS(=O)(=O)c3ccc(C)cc3)cc2)cc1F.
What is the InChIKey of 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is JHJRYIQDFOHWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO5S/c1-17-3-10-21(11-4-17)30(25,26)29-14-13-28-20-8-5-18(6-9-20)15-19-7-12-23(27-2)22(24)16-19/h3-12,16H,13-15H2,1-2H3.
What are the key properties of 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 430.50 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23553246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).