methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate

C21H17FO6S — CID 152947974

IUPACmethyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIInChI=1S/C21H17FO6S/c1-28-21(25)17-7-5-13(9-20(17)24)12-29(26,27)16-4-2-3-14(10-16)18-11-15(22)6-8-19(18)23/h2-11,23-24H,12H2,1H3
InChIKeyUOCZWXMLPOEEOS-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.66
Rot. Bonds5

About methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate

methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 152947974) has the molecular formula C21H17FO6S and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID152947974
Molecular FormulaC21H17FO6S
Molecular Weight416.43 g/mol
Exact Mass416.07
IUPAC Namemethyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIInChI=1S/C21H17FO6S/c1-28-21(25)17-7-5-13(9-20(17)24)12-29(26,27)16-4-2-3-14(10-16)18-11-15(22)6-8-19(18)23/h2-11,23-24H,12H2,1H3
InChIKeyUOCZWXMLPOEEOS-UHFFFAOYSA-N
XLogP3.66
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate with MolForge

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Related Compounds

4-Benzoyl-3-methylsulfonyl-5-phenylmethoxybenzoic acid
CID 12274604
Methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
CID 25208972
Methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate
CID 102035252
Methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate
CID 102035254
Methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate
CID 46928817
Methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate
CID 102041569
4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
CID 10098125
Tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 11533743
3-Tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid
CID 11962553
3-Tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 11962558
3-Tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid
CID 11962600
3-Tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid
CID 11962602

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (CID 152947974) is methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is COC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O.
What is the InChIKey of methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is UOCZWXMLPOEEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO6S/c1-28-21(25)17-7-5-13(9-20(17)24)12-29(26,27)16-4-2-3-14(10-16)18-11-15(22)6-8-19(18)23/h2-11,23-24H,12H2,1H3.
What are the key properties of methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 416.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 152947974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).