2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid

C22H17F3O6S — CID 67119346

IUPAC2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)O)cc2)c1
InChIInChI=1S/C22H17F3O6S/c1-32(29,30)17-4-2-3-14(11-17)13-5-8-16(9-6-13)31-12-15-7-10-18(22(23,24)25)20(26)19(15)21(27)28/h2-11,26H,12H2,1H3,(H,27,28)
InChIKeyNCSAVRSYWOCIEV-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.76
Rot. Bonds6

About 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid

2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 67119346) has the molecular formula C22H17F3O6S and a molecular weight of 466.43 g/mol. Its IUPAC name is 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid
PubChem CID67119346
Molecular FormulaC22H17F3O6S
Molecular Weight466.43 g/mol
Exact Mass466.07
IUPAC Name2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)O)cc2)c1
InChIInChI=1S/C22H17F3O6S/c1-32(29,30)17-4-2-3-14(11-17)13-5-8-16(9-6-13)31-12-15-7-10-18(22(23,24)25)20(26)19(15)21(27)28/h2-11,26H,12H2,1H3,(H,27,28)
InChIKeyNCSAVRSYWOCIEV-UHFFFAOYSA-N
XLogP4.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 11555148
CID 11555148
CID 10127780
CID 10127780
CID 10152107
CID 10152107
CID 67119337
CID 67119337
CID 42630803
CID 42630803
CID 12274603
CID 12274603
CID 4069869
CID 4069869
CID 12274604
CID 12274604
CID 166629010
CID 166629010
CID 11497612
CID 11497612
CID 11504075
CID 11504075
CID 11526739
CID 11526739

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid (CID 67119346) is 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid is CS(=O)(=O)c1cccc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)O)cc2)c1.
What is the InChIKey of 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is NCSAVRSYWOCIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O6S/c1-32(29,30)17-4-2-3-14(11-17)13-5-8-16(9-6-13)31-12-15-7-10-18(22(23,24)25)20(26)19(15)21(27)28/h2-11,26H,12H2,1H3,(H,27,28).
What are the key properties of 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid?
2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 466.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67119346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).