tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate

C26H26F2O6S — CID 71170100

IUPACtert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate
SMILESCOc1ccc(S(=O)(=O)c2ccc(-c3cc(F)ccc3OC(C)C(=O)OC(C)(C)C)cc2F)cc1
InChIInChI=1S/C26H26F2O6S/c1-16(25(29)34-26(2,3)4)33-23-12-7-18(27)15-21(23)17-6-13-24(22(28)14-17)35(30,31)20-10-8-19(32-5)9-11-20/h6-16H,1-5H3
InChIKeyFXKATPMLLADOJB-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.58
Rot. Bonds7

About tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate

tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate (PubChem CID 71170100) has the molecular formula C26H26F2O6S and a molecular weight of 504.55 g/mol. Its IUPAC name is tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate
PubChem CID71170100
Molecular FormulaC26H26F2O6S
Molecular Weight504.55 g/mol
Exact Mass504.14
IUPAC Nametert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate
SMILESCOc1ccc(S(=O)(=O)c2ccc(-c3cc(F)ccc3OC(C)C(=O)OC(C)(C)C)cc2F)cc1
InChIInChI=1S/C26H26F2O6S/c1-16(25(29)34-26(2,3)4)33-23-12-7-18(27)15-21(23)17-6-13-24(22(28)14-17)35(30,31)20-10-8-19(32-5)9-11-20/h6-16H,1-5H3
InChIKeyFXKATPMLLADOJB-UHFFFAOYSA-N
XLogP5.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate (CID 71170100) is tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate is COc1ccc(S(=O)(=O)c2ccc(-c3cc(F)ccc3OC(C)C(=O)OC(C)(C)C)cc2F)cc1.
What is the InChIKey of tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate?
The InChIKey is FXKATPMLLADOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2O6S/c1-16(25(29)34-26(2,3)4)33-23-12-7-18(27)15-21(23)17-6-13-24(22(28)14-17)35(30,31)20-10-8-19(32-5)9-11-20/h6-16H,1-5H3.
What are the key properties of tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate?
tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate has a molecular weight of 504.55 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-fluoro-2-[3-fluoro-4-(4-methoxyphenyl)sulfonylphenyl]phenoxy]propanoate is sourced from PubChem (CID 71170100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).