1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate

C25H25FO7S — CID 148902852

IUPAC1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCCC(COC)OC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIInChI=1S/C25H25FO7S/c1-3-19(14-32-2)33-25(29)21-9-7-16(11-24(21)28)15-34(30,31)20-6-4-5-17(12-20)22-13-18(26)8-10-23(22)27/h4-13,19,27-28H,3,14-15H2,1-2H3
InChIKeyPHDAEXDHJFHVLC-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.46
Rot. Bonds9

About 1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate

1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 148902852) has the molecular formula C25H25FO7S and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID148902852
Molecular FormulaC25H25FO7S
Molecular Weight488.53 g/mol
Exact Mass488.13
IUPAC Name1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCCC(COC)OC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIInChI=1S/C25H25FO7S/c1-3-19(14-32-2)33-25(29)21-9-7-16(11-24(21)28)15-34(30,31)20-6-4-5-17(12-20)22-13-18(26)8-10-23(22)27/h4-13,19,27-28H,3,14-15H2,1-2H3
InChIKeyPHDAEXDHJFHVLC-UHFFFAOYSA-N
XLogP4.46
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate with MolForge

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Related Compounds

Methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate
CID 102035252
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
Tert-butyl 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 11533743
3-Ethyl-6-(4-fluorobenzenesulphonyl-methyl)-2-methoxybenzoic acid
CID 52914290
Ethyl 3-ethyl-6-(4-fluorobenzenesulphonylmethyl)-2-methoxybenzoate
CID 67108051
2-Hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid
CID 67119346
Methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate
CID 146866986
Methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147083369
Methyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147367563
Ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 147380200
4-[[3-(5-Fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid
CID 147712414

Frequently Asked Questions

What is the IUPAC name of 1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of 1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (CID 148902852) is 1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for 1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for 1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is CCC(COC)OC(=O)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O.
What is the InChIKey of 1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is PHDAEXDHJFHVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO7S/c1-3-19(14-32-2)33-25(29)21-9-7-16(11-24(21)28)15-34(30,31)20-6-4-5-17(12-20)22-13-18(26)8-10-23(22)27/h4-13,19,27-28H,3,14-15H2,1-2H3.
What are the key properties of 1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 488.53 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 148902852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).