3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid

C27H35F3O2S — CID 56984445

IUPAC3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid
SMILESCCC(SCCC(=O)O)c1cc(C(F)(F)F)ccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C27H35F3O2S/c1-2-25(33-19-18-26(31)32)24-20-23(27(28,29)30)17-16-22(24)15-11-6-4-3-5-8-12-21-13-9-7-10-14-21/h7,9-10,13-14,16-17,20,25H,2-6,8,11-12,15,18-19H2,1H3,(H,31,32)
InChIKeyWNKCXZQYJARDQX-UHFFFAOYSA-N
MW480.64 g/mol
LogP8.49
Rot. Bonds15

About 3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid

3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid (PubChem CID 56984445) has the molecular formula C27H35F3O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid
PubChem CID56984445
Molecular FormulaC27H35F3O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid
SMILESCCC(SCCC(=O)O)c1cc(C(F)(F)F)ccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C27H35F3O2S/c1-2-25(33-19-18-26(31)32)24-20-23(27(28,29)30)17-16-22(24)15-11-6-4-3-5-8-12-21-13-9-7-10-14-21/h7,9-10,13-14,16-17,20,25H,2-6,8,11-12,15,18-19H2,1H3,(H,31,32)
InChIKeyWNKCXZQYJARDQX-UHFFFAOYSA-N
XLogP8.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-Dodecylphenyl)-4,6-dithianonanedioic acid
CID 126144
Skf-102922
CID 126145
3-[2-Carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid
CID 14097581
3-[2-Carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid
CID 14097590
3-[2-Carboxyethylsulfanyl-[3-(8-phenyloctyl)phenyl]methyl]sulfanylpropanoic acid
CID 44281989
3-[2-Carboxyethylsulfanyl-(2-decylphenyl)methyl]sulfanylpropanoic acid
CID 14097573
3-[2-Carboxyethylsulfanyl-(2-octylphenyl)methyl]sulfanylpropanoic acid
CID 14097574
3-[2-Carboxyethylsulfanyl-[2-(8-cyclohexyloctyl)phenyl]methyl]sulfanylpropanoic acid
CID 14097582
3-[[2-[4-(4-Butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
CID 14835276
((1-(9H-Fluoren-2-yl)ethyl)sulfanyl)acetic acid
CID 3055392
2-(2-(Biphenyl-4-yl)ethylthio)acetic acid
CID 20348772
2-Benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid
CID 4881975

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid?
The IUPAC name of 3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid (CID 56984445) is 3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid?
The canonical SMILES for 3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid is CCC(SCCC(=O)O)c1cc(C(F)(F)F)ccc1CCCCCCCCc1ccccc1.
What is the InChIKey of 3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid?
The InChIKey is WNKCXZQYJARDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3O2S/c1-2-25(33-19-18-26(31)32)24-20-23(27(28,29)30)17-16-22(24)15-11-6-4-3-5-8-12-21-13-9-7-10-14-21/h7,9-10,13-14,16-17,20,25H,2-6,8,11-12,15,18-19H2,1H3,(H,31,32).
What are the key properties of 3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid?
3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid has a molecular weight of 480.64 g/mol, XLogP of 8.49, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid is sourced from PubChem (CID 56984445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).