1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene

C21H18ClFO3S — CID 67280332

IUPAC1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene
SMILESCCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCc2ccccc2)c(F)c1
InChIInChI=1S/C21H18ClFO3S/c1-2-27(24,25)17-9-10-18(20(23)13-17)19-12-16(22)8-11-21(19)26-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3
InChIKeyYKJRDRPPASUPCU-UHFFFAOYSA-N
MW404.89 g/mol
LogP5.52
Rot. Bonds6

About 1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene

1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene (PubChem CID 67280332) has the molecular formula C21H18ClFO3S and a molecular weight of 404.89 g/mol. Its IUPAC name is 1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene.

Molecular Properties

Compound Name1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene
PubChem CID67280332
Molecular FormulaC21H18ClFO3S
Molecular Weight404.89 g/mol
Exact Mass404.06
IUPAC Name1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene
SMILESCCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCc2ccccc2)c(F)c1
InChIInChI=1S/C21H18ClFO3S/c1-2-27(24,25)17-9-10-18(20(23)13-17)19-12-16(22)8-11-21(19)26-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3
InChIKeyYKJRDRPPASUPCU-UHFFFAOYSA-N
XLogP5.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Chloro-4-methoxyphenyl)-4,5-difluoro-2-[4-(methylsulfonyl)phenyl]benzene
CID 10716420
3-(4-Chloro-2-methyl-phenoxy)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 10201258
{[5-Chloro-4'-(ethylsulfonyl)biphenyl-2-yl]oxy}acetic acid
CID 11325699
4-(4-Chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 24875617
4-(4-Chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromene
CID 24875895
(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 24876170
(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methyl-3,4-dihydro-2H-chromene
CID 46884829
2-(5-Chloro-4''-(ethylsulfonyl)-2''-fluorobiphenyl-2-yloxy)acetic acid
CID 54585642
3-[2-(5-Chloro-2-phenylmethoxyphenyl)thiophen-3-yl]benzenesulfonamide
CID 11374485
3-(3-Chloro-4-methoxyphenyl)-1,2-difluoro-4-(4-methylsulfonylphenyl)benzene
CID 44394275
(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene
CID 46884826
(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dimethyl-2,3-dihydrochromene
CID 46884863

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene?
The IUPAC name of 1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene (CID 67280332) is 1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene.
What is the SMILES notation for 1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene?
The canonical SMILES for 1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene is CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCc2ccccc2)c(F)c1.
What is the InChIKey of 1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene?
The InChIKey is YKJRDRPPASUPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFO3S/c1-2-27(24,25)17-9-10-18(20(23)13-17)19-12-16(22)8-11-21(19)26-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3.
What are the key properties of 1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene?
1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene has a molecular weight of 404.89 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-phenylmethoxyphenyl)-4-ethylsulfonyl-2-fluorobenzene is sourced from PubChem (CID 67280332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).