2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate

C22H21FO4S — CID 23501804

IUPAC2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(OCc2ccccc2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C22H21FO4S/c1-28(24,25)27-14-13-17-7-12-22(26-16-18-5-3-2-4-6-18)21(15-17)19-8-10-20(23)11-9-19/h2-12,15H,13-14,16H2,1H3
InChIKeyJQBGOHOILLMMCB-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.59
Rot. Bonds8

About 2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate

2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate (PubChem CID 23501804) has the molecular formula C22H21FO4S and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate
PubChem CID23501804
Molecular FormulaC22H21FO4S
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(OCc2ccccc2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C22H21FO4S/c1-28(24,25)27-14-13-17-7-12-22(26-16-18-5-3-2-4-6-18)21(15-17)19-8-10-20(23)11-9-19/h2-12,15H,13-14,16H2,1H3
InChIKeyJQBGOHOILLMMCB-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate?
The IUPAC name of 2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate (CID 23501804) is 2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc(OCc2ccccc2)c(-c2ccc(F)cc2)c1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate?
The InChIKey is JQBGOHOILLMMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO4S/c1-28(24,25)27-14-13-17-7-12-22(26-16-18-5-3-2-4-6-18)21(15-17)19-8-10-20(23)11-9-19/h2-12,15H,13-14,16H2,1H3.
What are the key properties of 2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate?
2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate has a molecular weight of 400.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-4-phenylmethoxyphenyl]ethyl methanesulfonate is sourced from PubChem (CID 23501804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).