2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid

C22H14Br2FNO5S2 — CID 22669443

IUPAC2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(Br)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccc(F)cc4)c3c2)c(Br)c1
InChIInChI=1S/C22H14Br2FNO5S2/c23-17-8-14(32-11-21(27)28)9-18(24)22(17)31-13-3-6-19-16(7-13)20(10-26-19)33(29,30)15-4-1-12(25)2-5-15/h1-10,26H,11H2,(H,27,28)
InChIKeyASRWDWZQJSFQTR-UHFFFAOYSA-N
MW615.30 g/mol
LogP6.63
Rot. Bonds7

About 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid

2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid (PubChem CID 22669443) has the molecular formula C22H14Br2FNO5S2 and a molecular weight of 615.30 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid
PubChem CID22669443
Molecular FormulaC22H14Br2FNO5S2
Molecular Weight615.30 g/mol
Exact Mass612.87
IUPAC Name2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(Br)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccc(F)cc4)c3c2)c(Br)c1
InChIInChI=1S/C22H14Br2FNO5S2/c23-17-8-14(32-11-21(27)28)9-18(24)22(17)31-13-3-6-19-16(7-13)20(10-26-19)33(29,30)15-4-1-12(25)2-5-15/h1-10,26H,11H2,(H,27,28)
InChIKeyASRWDWZQJSFQTR-UHFFFAOYSA-N
XLogP6.63
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.30
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid (CID 22669443) is 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid is O=C(O)CSc1cc(Br)c(Oc2ccc3[nH]cc(S(=O)(=O)c4ccc(F)cc4)c3c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid?
The InChIKey is ASRWDWZQJSFQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2FNO5S2/c23-17-8-14(32-11-21(27)28)9-18(24)22(17)31-13-3-6-19-16(7-13)20(10-26-19)33(29,30)15-4-1-12(25)2-5-15/h1-10,26H,11H2,(H,27,28).
What are the key properties of 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid?
2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid has a molecular weight of 615.30 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid is sourced from PubChem (CID 22669443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).