2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid

C19H23NO6S — CID 90915482

IUPAC2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid
SMILESCN(C)CCS(=O)(=O)Cc1cc(O)ccc1Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C19H23NO6S/c1-20(2)8-9-27(24,25)13-15-12-16(21)6-7-18(15)26-17-5-3-4-14(10-17)11-19(22)23/h3-7,10,12,21H,8-9,11,13H2,1-2H3,(H,22,23)
InChIKeyLGWLHRQYRGXTQZ-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.29
Rot. Bonds9

About 2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid

2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid (PubChem CID 90915482) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid
PubChem CID90915482
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid
SMILESCN(C)CCS(=O)(=O)Cc1cc(O)ccc1Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C19H23NO6S/c1-20(2)8-9-27(24,25)13-15-12-16(21)6-7-18(15)26-17-5-3-4-14(10-17)11-19(22)23/h3-7,10,12,21H,8-9,11,13H2,1-2H3,(H,22,23)
InChIKeyLGWLHRQYRGXTQZ-UHFFFAOYSA-N
XLogP2.29
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid (CID 90915482) is 2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid is CN(C)CCS(=O)(=O)Cc1cc(O)ccc1Oc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid?
The InChIKey is LGWLHRQYRGXTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-20(2)8-9-27(24,25)13-15-12-16(21)6-7-18(15)26-17-5-3-4-14(10-17)11-19(22)23/h3-7,10,12,21H,8-9,11,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid?
2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid has a molecular weight of 393.46 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-(dimethylamino)ethylsulfonylmethyl]-4-hydroxyphenoxy]phenyl]acetic acid is sourced from PubChem (CID 90915482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).