2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid

C23H21BrO5S — CID 44610199

IUPAC2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ccc(Br)cc2CS(=O)(=O)CCc2ccccc2)c1
InChIInChI=1S/C23H21BrO5S/c24-20-9-10-22(29-21-8-4-7-18(13-21)14-23(25)26)19(15-20)16-30(27,28)12-11-17-5-2-1-3-6-17/h1-10,13,15H,11-12,14,16H2,(H,25,26)
InChIKeyKIZCXKBANORNQY-UHFFFAOYSA-N
MW489.39 g/mol
LogP5.03
Rot. Bonds9

About 2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid

2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid (PubChem CID 44610199) has the molecular formula C23H21BrO5S and a molecular weight of 489.39 g/mol. Its IUPAC name is 2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid
PubChem CID44610199
Molecular FormulaC23H21BrO5S
Molecular Weight489.39 g/mol
Exact Mass488.03
IUPAC Name2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ccc(Br)cc2CS(=O)(=O)CCc2ccccc2)c1
InChIInChI=1S/C23H21BrO5S/c24-20-9-10-22(29-21-8-4-7-18(13-21)14-23(25)26)19(15-20)16-30(27,28)12-11-17-5-2-1-3-6-17/h1-10,13,15H,11-12,14,16H2,(H,25,26)
InChIKeyKIZCXKBANORNQY-UHFFFAOYSA-N
XLogP5.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 90915482
2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid
CID 44610508
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid
CID 44610512
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66875317
2-[3-[4-methyl-2-(1,3-thiazol-2-ylsulfonylmethyl)phenoxy]phenyl]acetic acid
CID 70927543
2-[2-(2,4-dibromophenoxy)phenyl]acetic acid
CID 15581881
methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate
CID 58237565
CID 89107645
CID 89107645
[5-bromo-2-(3-bromophenoxy)phenyl]methanol
CID 114061472
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid (CID 44610199) is 2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid is O=C(O)Cc1cccc(Oc2ccc(Br)cc2CS(=O)(=O)CCc2ccccc2)c1.
What is the InChIKey of 2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid?
The InChIKey is KIZCXKBANORNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO5S/c24-20-9-10-22(29-21-8-4-7-18(13-21)14-23(25)26)19(15-20)16-30(27,28)12-11-17-5-2-1-3-6-17/h1-10,13,15H,11-12,14,16H2,(H,25,26).
What are the key properties of 2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid?
2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid has a molecular weight of 489.39 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 44610199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).