2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid

C22H19FO6S — CID 10387973

IUPAC2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(C)c1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H19FO6S/c1-13-9-15(11-21(25)26)10-14(2)22(13)29-17-5-8-19(24)20(12-17)30(27,28)18-6-3-16(23)4-7-18/h3-10,12,24H,11H2,1-2H3,(H,25,26)
InChIKeyWCBUZXBDNMVGOX-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.40
Rot. Bonds6

About 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid

2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid (PubChem CID 10387973) has the molecular formula C22H19FO6S and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid
PubChem CID10387973
Molecular FormulaC22H19FO6S
Molecular Weight430.45 g/mol
Exact Mass430.09
IUPAC Name2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(C)c1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H19FO6S/c1-13-9-15(11-21(25)26)10-14(2)22(13)29-17-5-8-19(24)20(12-17)30(27,28)18-6-3-16(23)4-7-18/h3-10,12,24H,11H2,1-2H3,(H,25,26)
InChIKeyWCBUZXBDNMVGOX-UHFFFAOYSA-N
XLogP4.40
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid (CID 10387973) is 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(C)c1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid?
The InChIKey is WCBUZXBDNMVGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO6S/c1-13-9-15(11-21(25)26)10-14(2)22(13)29-17-5-8-19(24)20(12-17)30(27,28)18-6-3-16(23)4-7-18/h3-10,12,24H,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid?
2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid has a molecular weight of 430.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 10387973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).