4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid

C20H12Cl2N2O2S — CID 134145297

IUPAC4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(Sc3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C20H12Cl2N2O2S/c21-15-5-3-6-16(22)18(15)27-19-14-4-1-2-7-17(14)24(23-19)13-10-8-12(9-11-13)20(25)26/h1-11H,(H,25,26)
InChIKeyDURCFIMJGSOKDP-UHFFFAOYSA-N
MW415.30 g/mol
LogP6.18
Rot. Bonds4

About 4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid

4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid (PubChem CID 134145297) has the molecular formula C20H12Cl2N2O2S and a molecular weight of 415.30 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid
PubChem CID134145297
Molecular FormulaC20H12Cl2N2O2S
Molecular Weight415.30 g/mol
Exact Mass414.00
IUPAC Name4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(Sc3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C20H12Cl2N2O2S/c21-15-5-3-6-16(22)18(15)27-19-14-4-1-2-7-17(14)24(23-19)13-10-8-12(9-11-13)20(25)26/h1-11H,(H,25,26)
InChIKeyDURCFIMJGSOKDP-UHFFFAOYSA-N
XLogP6.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid (CID 134145297) is 4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nc(Sc3c(Cl)cccc3Cl)c3ccccc32)cc1.
What is the InChIKey of 4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid?
The InChIKey is DURCFIMJGSOKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O2S/c21-15-5-3-6-16(22)18(15)27-19-14-4-1-2-7-17(14)24(23-19)13-10-8-12(9-11-13)20(25)26/h1-11H,(H,25,26).
What are the key properties of 4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid?
4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid has a molecular weight of 415.30 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichlorophenyl)sulfanylindazol-1-yl]benzoic acid is sourced from PubChem (CID 134145297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).