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

C20H16BrNO4S — CID 44610508

IUPAC2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ccc(Br)cc2CS(=O)c2ccccn2)c1
InChIInChI=1S/C20H16BrNO4S/c21-16-7-8-18(26-17-5-3-4-14(10-17)11-20(23)24)15(12-16)13-27(25)19-6-1-2-9-22-19/h1-10,12H,11,13H2,(H,23,24)
InChIKeySVKTUFARWHYIIZ-UHFFFAOYSA-N
MW446.32 g/mol
LogP4.57
Rot. Bonds7

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

2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid (PubChem CID 44610508) has the molecular formula C20H16BrNO4S and a molecular weight of 446.32 g/mol. Its IUPAC name is 2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid
PubChem CID44610508
Molecular FormulaC20H16BrNO4S
Molecular Weight446.32 g/mol
Exact Mass445.00
IUPAC Name2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ccc(Br)cc2CS(=O)c2ccccn2)c1
InChIInChI=1S/C20H16BrNO4S/c21-16-7-8-18(26-17-5-3-4-14(10-17)11-20(23)24)15(12-16)13-27(25)19-6-1-2-9-22-19/h1-10,12H,11,13H2,(H,23,24)
InChIKeySVKTUFARWHYIIZ-UHFFFAOYSA-N
XLogP4.57
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-bromo-2-[2-(dimethylamino)ethylsulfinylmethyl]phenoxy]phenyl]acetic acid
CID 44610512
2-[3-[4-bromo-2-(2-phenylethylsulfonylmethyl)phenoxy]phenyl]acetic acid
CID 44610199
CID 89107645
CID 89107645
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
2-benzylsulfinylpyridine
CID 13185049
[5-bromo-2-[3-(carboxymethyl)phenoxy]phenyl]-(5-methyl-1,3,4-thiadiazol-2-yl)methanesulfinate
CID 67346351
2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66875317
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
methyl 2-[3-[4-bromo-2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]phenoxy]phenyl]acetate
CID 58237565
2-[3-(5-fluoropyrimidin-2-yl)oxyphenyl]acetic acid
CID 104606526
[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-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid (CID 44610508) is 2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid is O=C(O)Cc1cccc(Oc2ccc(Br)cc2CS(=O)c2ccccn2)c1.
What is the InChIKey of 2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid?
The InChIKey is SVKTUFARWHYIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO4S/c21-16-7-8-18(26-17-5-3-4-14(10-17)11-20(23)24)15(12-16)13-27(25)19-6-1-2-9-22-19/h1-10,12H,11,13H2,(H,23,24).
What are the key properties of 2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid?
2-[3-[4-bromo-2-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid has a molecular weight of 446.32 g/mol, XLogP of 4.57, 7 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-(pyridin-2-ylsulfinylmethyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 44610508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).