[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate

C22H21FO4S — CID 22089065

IUPAC[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OS(C)(=O)=O
InChIInChI=1S/C22H21FO4S/c1-3-17-13-20(18-9-11-19(23)12-10-18)22(14-21(17)27-28(2,24)25)26-15-16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3
InChIKeyPBRDGLDIOQQXPW-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.97
Rot. Bonds7

About [2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate

[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate (PubChem CID 22089065) has the molecular formula C22H21FO4S and a molecular weight of 400.47 g/mol. Its IUPAC name is [2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate
PubChem CID22089065
Molecular FormulaC22H21FO4S
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OS(C)(=O)=O
InChIInChI=1S/C22H21FO4S/c1-3-17-13-20(18-9-11-19(23)12-10-18)22(14-21(17)27-28(2,24)25)26-15-16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3
InChIKeyPBRDGLDIOQQXPW-UHFFFAOYSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Me-344
CID 68026984
2-Phenyl-ethenesulfonic acid 3-phenoxy-phenyl ester
CID 5829359
5-fluoro-1,3-dimethoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
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Quercetol B
CID 44257133
(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene
CID 480856
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
4-[3-(3-Fluoro-4-methoxyphenyl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540240
4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one
CID 6540242
7-Phenylmethoxy-1,2lambda6-benzoxathiine 2,2-dioxide
CID 71728127
7-methoxy-2,2-dimethyl-6-[1-[(E)-3-phenylprop-2-enoxy]ethyl]chromene
CID 73333235
7-Phenylmethoxy-3,4-dihydro-1,2lambda6-benzoxathiine 2,2-dioxide
CID 73349056
6-phenyl-4-(3,4,5-trimethoxyphenyl)-2H-chromene
CID 118726859

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate?
The IUPAC name of [2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate (CID 22089065) is [2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate.
What is the SMILES notation for [2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate?
The canonical SMILES for [2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate is CCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OS(C)(=O)=O.
What is the InChIKey of [2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate?
The InChIKey is PBRDGLDIOQQXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO4S/c1-3-17-13-20(18-9-11-19(23)12-10-18)22(14-21(17)27-28(2,24)25)26-15-16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3.
What are the key properties of [2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate?
[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate has a molecular weight of 400.47 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenyl] methanesulfonate is sourced from PubChem (CID 22089065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).