2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid

C27H27F3O3S — CID 10480651

IUPAC2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
SMILESCCCC[C@H](Sc1ccc(OCC(=O)O)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H27F3O3S/c1-3-4-5-25(34-23-14-15-24(18(2)16-23)33-17-26(31)32)21-8-6-19(7-9-21)20-10-12-22(13-11-20)27(28,29)30/h6-16,25H,3-5,17H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeySTULDPSRMBPGLV-VWLOTQADSA-N
MW488.57 g/mol
LogP8.17
Rot. Bonds10

About 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid (PubChem CID 10480651) has the molecular formula C27H27F3O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
PubChem CID10480651
Molecular FormulaC27H27F3O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
SMILESCCCC[C@H](Sc1ccc(OCC(=O)O)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H27F3O3S/c1-3-4-5-25(34-23-14-15-24(18(2)16-23)33-17-26(31)32)21-8-6-19(7-9-21)20-10-12-22(13-11-20)27(28,29)30/h6-16,25H,3-5,17H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeySTULDPSRMBPGLV-VWLOTQADSA-N
XLogP8.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid (CID 10480651) is 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid is CCCC[C@H](Sc1ccc(OCC(=O)O)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid?
The InChIKey is STULDPSRMBPGLV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27F3O3S/c1-3-4-5-25(34-23-14-15-24(18(2)16-23)33-17-26(31)32)21-8-6-19(7-9-21)20-10-12-22(13-11-20)27(28,29)30/h6-16,25H,3-5,17H2,1-2H3,(H,31,32)/t25-/m0/s1.
What are the key properties of 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid has a molecular weight of 488.57 g/mol, XLogP of 8.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10480651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).