(2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid

C36H34F6O6S2 — CID 158990644

IUPAC(2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCc1ccccc1SCCC(Oc1ccc(C(F)(F)F)cc1)C(=O)O.Cc1ccccc1SCC[C@@H](Oc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/2C18H17F3O3S/c2*1-12-4-2-3-5-16(12)25-11-10-15(17(22)23)24-14-8-6-13(7-9-14)18(19,20)21/h2*2-9,15H,10-11H2,1H3,(H,22,23)/t15-;/m1./s1
InChIKeyJQCUVWHPYJSOOS-XFULWGLBSA-N
MW740.78 g/mol
LogP10.06
Rot. Bonds14

About (2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid

(2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 158990644) has the molecular formula C36H34F6O6S2 and a molecular weight of 740.78 g/mol. Its IUPAC name is (2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID158990644
Molecular FormulaC36H34F6O6S2
Molecular Weight740.78 g/mol
Exact Mass740.17
IUPAC Name(2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCc1ccccc1SCCC(Oc1ccc(C(F)(F)F)cc1)C(=O)O.Cc1ccccc1SCC[C@@H](Oc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/2C18H17F3O3S/c2*1-12-4-2-3-5-16(12)25-11-10-15(17(22)23)24-14-8-6-13(7-9-14)18(19,20)21/h2*2-9,15H,10-11H2,1H3,(H,22,23)/t15-;/m1./s1
InChIKeyJQCUVWHPYJSOOS-XFULWGLBSA-N
XLogP10.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.78
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 114282426
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid
CID 68860074
4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 59215026
4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid
CID 68860339
2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone
CID 66095873
3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid
CID 80997164
2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 91671383
2-(2-methylphenyl)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 17494927
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
CID 19878783
(2R)-3-(2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100524579

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of (2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid (CID 158990644) is (2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for (2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for (2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid is Cc1ccccc1SCCC(Oc1ccc(C(F)(F)F)cc1)C(=O)O.Cc1ccccc1SCC[C@@H](Oc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is JQCUVWHPYJSOOS-XFULWGLBSA-N. The full InChI is InChI=1S/2C18H17F3O3S/c2*1-12-4-2-3-5-16(12)25-11-10-15(17(22)23)24-14-8-6-13(7-9-14)18(19,20)21/h2*2-9,15H,10-11H2,1H3,(H,22,23)/t15-;/m1./s1.
What are the key properties of (2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
(2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 740.78 g/mol, XLogP of 10.06, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 158990644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).