methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate

C22H17F3O5S — CID 67240103

IUPACmethyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2F)c(F)c1
InChIInChI=1S/C22H17F3O5S/c1-13(22(26)29-2)30-19-9-8-15(23)12-16(19)14-7-10-21(18(25)11-14)31(27,28)20-6-4-3-5-17(20)24/h3-13H,1-2H3/t13-/m0/s1
InChIKeyQVOZMQBMSVYXIE-ZDUSSCGKSA-N
MW450.43 g/mol
LogP4.54
Rot. Bonds6

About methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate

methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate (PubChem CID 67240103) has the molecular formula C22H17F3O5S and a molecular weight of 450.43 g/mol. Its IUPAC name is methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate
PubChem CID67240103
Molecular FormulaC22H17F3O5S
Molecular Weight450.43 g/mol
Exact Mass450.07
IUPAC Namemethyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2F)c(F)c1
InChIInChI=1S/C22H17F3O5S/c1-13(22(26)29-2)30-19-9-8-15(23)12-16(19)14-7-10-21(18(25)11-14)31(27,28)20-6-4-3-5-17(20)24/h3-13H,1-2H3/t13-/m0/s1
InChIKeyQVOZMQBMSVYXIE-ZDUSSCGKSA-N
XLogP4.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate (CID 67240103) is methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate is COC(=O)[C@H](C)Oc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2F)c(F)c1.
What is the InChIKey of methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate?
The InChIKey is QVOZMQBMSVYXIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17F3O5S/c1-13(22(26)29-2)30-19-9-8-15(23)12-16(19)14-7-10-21(18(25)11-14)31(27,28)20-6-4-3-5-17(20)24/h3-13H,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate?
methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate has a molecular weight of 450.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-fluoro-2-[3-fluoro-4-(2-fluorophenyl)sulfonylphenyl]phenoxy]propanoate is sourced from PubChem (CID 67240103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).