2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid

C20H14F2O2S — CID 71064064

IUPAC2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1cccc(Sc2cccc(-c3cccc(F)c3F)c2)c1
InChIInChI=1S/C20H14F2O2S/c21-18-9-3-8-17(20(18)22)14-5-2-7-16(12-14)25-15-6-1-4-13(10-15)11-19(23)24/h1-10,12H,11H2,(H,23,24)
InChIKeyQRQUQBBSBRAPEI-UHFFFAOYSA-N
MW356.39 g/mol
LogP5.41
Rot. Bonds5

About 2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid

2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid (PubChem CID 71064064) has the molecular formula C20H14F2O2S and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid
PubChem CID71064064
Molecular FormulaC20H14F2O2S
Molecular Weight356.39 g/mol
Exact Mass356.07
IUPAC Name2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1cccc(Sc2cccc(-c3cccc(F)c3F)c2)c1
InChIInChI=1S/C20H14F2O2S/c21-18-9-3-8-17(20(18)22)14-5-2-7-16(12-14)25-15-6-1-4-13(10-15)11-19(23)24/h1-10,12H,11H2,(H,23,24)
InChIKeyQRQUQBBSBRAPEI-UHFFFAOYSA-N
XLogP5.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid (CID 71064064) is 2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid is O=C(O)Cc1cccc(Sc2cccc(-c3cccc(F)c3F)c2)c1.
What is the InChIKey of 2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid?
The InChIKey is QRQUQBBSBRAPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2O2S/c21-18-9-3-8-17(20(18)22)14-5-2-7-16(12-14)25-15-6-1-4-13(10-15)11-19(23)24/h1-10,12H,11H2,(H,23,24).
What are the key properties of 2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid?
2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid has a molecular weight of 356.39 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,3-difluorophenyl)phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 71064064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).