4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid

C20H15FO6S — CID 147712414

IUPAC4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIInChI=1S/C20H15FO6S/c21-14-5-7-18(22)17(10-14)13-2-1-3-15(9-13)28(26,27)11-12-4-6-16(20(24)25)19(23)8-12/h1-10,22-23H,11H2,(H,24,25)
InChIKeyGUYXJTTWYZZJFU-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.58
Rot. Bonds5

About 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid

4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid (PubChem CID 147712414) has the molecular formula C20H15FO6S and a molecular weight of 402.40 g/mol. Its IUPAC name is 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid
PubChem CID147712414
Molecular FormulaC20H15FO6S
Molecular Weight402.40 g/mol
Exact Mass402.06
IUPAC Name4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIInChI=1S/C20H15FO6S/c21-14-5-7-18(22)17(10-14)13-2-1-3-15(9-13)28(26,27)11-12-4-6-16(20(24)25)19(23)8-12/h1-10,22-23H,11H2,(H,24,25)
InChIKeyGUYXJTTWYZZJFU-UHFFFAOYSA-N
XLogP3.58
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoic acid
CID 10075371
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
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
5-(4-Fluorobenzoyl)-6-hydroxy-2-methylsulfonyl-naphthalene
CID 15434620
(2-Fluorophenyl)-(2-hydroxy-6-methylsulfonylnaphthalen-1-yl)methanone
CID 22125707
3-Ethyl-6-(4-fluorobenzenesulphonyl-methyl)-2-methoxybenzoic acid
CID 52914290
(5-Fluoro-2-hydroxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57044561
[3-Fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57054043
(2-Hydroxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57169442
[3-Fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57238070

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid (CID 147712414) is 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid is O=C(O)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O.
What is the InChIKey of 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid?
The InChIKey is GUYXJTTWYZZJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO6S/c21-14-5-7-18(22)17(10-14)13-2-1-3-15(9-13)28(26,27)11-12-4-6-16(20(24)25)19(23)8-12/h1-10,22-23H,11H2,(H,24,25).
What are the key properties of 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid?
4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid has a molecular weight of 402.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 147712414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).