2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid

C22H14Cl3NO6S — CID 22669938

IUPAC2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccc(Cl)cc4)c3c2)c(Cl)c1
InChIInChI=1S/C22H14Cl3NO6S/c23-12-1-4-15(5-2-12)33(29,30)20-10-26-19-6-3-13(7-16(19)20)32-22-17(24)8-14(9-18(22)25)31-11-21(27)28/h1-10,26H,11H2,(H,27,28)
InChIKeyRIIAPYNYLVVWKR-UHFFFAOYSA-N
MW526.78 g/mol
LogP6.22
Rot. Bonds7

About 2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid

2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid (PubChem CID 22669938) has the molecular formula C22H14Cl3NO6S and a molecular weight of 526.78 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
PubChem CID22669938
Molecular FormulaC22H14Cl3NO6S
Molecular Weight526.78 g/mol
Exact Mass524.96
IUPAC Name2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccc(Cl)cc4)c3c2)c(Cl)c1
InChIInChI=1S/C22H14Cl3NO6S/c23-12-1-4-15(5-2-12)33(29,30)20-10-26-19-6-3-13(7-16(19)20)32-22-17(24)8-14(9-18(22)25)31-11-21(27)28/h1-10,26H,11H2,(H,27,28)
InChIKeyRIIAPYNYLVVWKR-UHFFFAOYSA-N
XLogP6.22
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.78
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid (CID 22669938) is 2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccc(Cl)cc4)c3c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid?
The InChIKey is RIIAPYNYLVVWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3NO6S/c23-12-1-4-15(5-2-12)33(29,30)20-10-26-19-6-3-13(7-16(19)20)32-22-17(24)8-14(9-18(22)25)31-11-21(27)28/h1-10,26H,11H2,(H,27,28).
What are the key properties of 2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid has a molecular weight of 526.78 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-(4-chlorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid is sourced from PubChem (CID 22669938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).