(2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid

C22H17F3O5S — CID 67374326

IUPAC(2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid
SMILESCC[C@H](Oc1ccc(F)cc1-c1ccc(S(=O)(=O)c2cccc(F)c2)c(F)c1)C(=O)O
InChIInChI=1S/C22H17F3O5S/c1-2-19(22(26)27)30-20-8-7-15(24)12-17(20)13-6-9-21(18(25)10-13)31(28,29)16-5-3-4-14(23)11-16/h3-12,19H,2H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyRZSBGXYQVVHXOM-IBGZPJMESA-N
MW450.43 g/mol
LogP4.85
Rot. Bonds7

About (2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid

(2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid (PubChem CID 67374326) has the molecular formula C22H17F3O5S and a molecular weight of 450.43 g/mol. Its IUPAC name is (2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid
PubChem CID67374326
Molecular FormulaC22H17F3O5S
Molecular Weight450.43 g/mol
Exact Mass450.07
IUPAC Name(2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid
SMILESCC[C@H](Oc1ccc(F)cc1-c1ccc(S(=O)(=O)c2cccc(F)c2)c(F)c1)C(=O)O
InChIInChI=1S/C22H17F3O5S/c1-2-19(22(26)27)30-20-8-7-15(24)12-17(20)13-6-9-21(18(25)10-13)31(28,29)16-5-3-4-14(23)11-16/h3-12,19H,2H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyRZSBGXYQVVHXOM-IBGZPJMESA-N
XLogP4.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid?
The IUPAC name of (2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid (CID 67374326) is (2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid.
What is the SMILES notation for (2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid?
The canonical SMILES for (2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid is CC[C@H](Oc1ccc(F)cc1-c1ccc(S(=O)(=O)c2cccc(F)c2)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid?
The InChIKey is RZSBGXYQVVHXOM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17F3O5S/c1-2-19(22(26)27)30-20-8-7-15(24)12-17(20)13-6-9-21(18(25)10-13)31(28,29)16-5-3-4-14(23)11-16/h3-12,19H,2H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid?
(2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid has a molecular weight of 450.43 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-fluoro-2-[3-fluoro-4-(3-fluorophenyl)sulfonylphenyl]phenoxy]butanoic acid is sourced from PubChem (CID 67374326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).