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

C23H21FO7S — CID 153083550

IUPAC3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESO=C(OCCCO)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIInChI=1S/C23H21FO7S/c24-17-6-8-21(26)20(13-17)16-3-1-4-18(12-16)32(29,30)14-15-5-7-19(22(27)11-15)23(28)31-10-2-9-25/h1,3-8,11-13,25-27H,2,9-10,14H2
InChIKeyVNTCEKBHVXREBI-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.42
Rot. Bonds8

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

3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 153083550) has the molecular formula C23H21FO7S and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID153083550
Molecular FormulaC23H21FO7S
Molecular Weight460.48 g/mol
Exact Mass460.10
IUPAC Name3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESO=C(OCCCO)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIInChI=1S/C23H21FO7S/c24-17-6-8-21(26)20(13-17)16-3-1-4-18(12-16)32(29,30)14-15-5-7-19(22(27)11-15)23(28)31-10-2-9-25/h1,3-8,11-13,25-27H,2,9-10,14H2
InChIKeyVNTCEKBHVXREBI-UHFFFAOYSA-N
XLogP3.42
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Benzoyl-3-methylsulfonyl-5-phenylmethoxybenzoic acid
CID 12274604
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
5-[2-(4-Fluorophenyl)sulfonylethoxy]-2-hydroxybenzoic acid
CID 54007123
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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of 3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (CID 153083550) is 3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for 3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for 3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is O=C(OCCCO)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O.
What is the InChIKey of 3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is VNTCEKBHVXREBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO7S/c24-17-6-8-21(26)20(13-17)16-3-1-4-18(12-16)32(29,30)14-15-5-7-19(22(27)11-15)23(28)31-10-2-9-25/h1,3-8,11-13,25-27H,2,9-10,14H2.
What are the key properties of 3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 460.48 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 153083550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).