3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid

C27H33F3O4S3 — CID 57241243

IUPAC3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1ccccc1CCCCCCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H33F3O4S3/c28-27(29,30)21-11-13-22(14-12-21)35-17-7-3-1-2-4-8-20-9-5-6-10-23(20)26(36-18-15-24(31)32)37-19-16-25(33)34/h5-6,9-14,26H,1-4,7-8,15-19H2,(H,31,32)(H,33,34)
InChIKeyJJLZUXYHXSEVBQ-UHFFFAOYSA-N
MW574.75 g/mol
LogP8.41
Rot. Bonds18

About 3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid (PubChem CID 57241243) has the molecular formula C27H33F3O4S3 and a molecular weight of 574.75 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid
PubChem CID57241243
Molecular FormulaC27H33F3O4S3
Molecular Weight574.75 g/mol
Exact Mass574.15
IUPAC Name3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1ccccc1CCCCCCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H33F3O4S3/c28-27(29,30)21-11-13-22(14-12-21)35-17-7-3-1-2-4-8-20-9-5-6-10-23(20)26(36-18-15-24(31)32)37-19-16-25(33)34/h5-6,9-14,26H,1-4,7-8,15-19H2,(H,31,32)(H,33,34)
InChIKeyJJLZUXYHXSEVBQ-UHFFFAOYSA-N
XLogP8.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.75
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
3-[2-Carboxyethylsulfanyl-(2-tetradecylphenyl)methyl]sulfanylpropanoic acid
CID 44282441
2-(4-Phenylphenyl)sulfanylacetic acid
CID 515126
2,2'-[Methylenebis(4,1-phenylenethio)]diacetic acid
CID 2833481

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid (CID 57241243) is 3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid is O=C(O)CCSC(SCCC(=O)O)c1ccccc1CCCCCCCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is JJLZUXYHXSEVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O4S3/c28-27(29,30)21-11-13-22(14-12-21)35-17-7-3-1-2-4-8-20-9-5-6-10-23(20)26(36-18-15-24(31)32)37-19-16-25(33)34/h5-6,9-14,26H,1-4,7-8,15-19H2,(H,31,32)(H,33,34).
What are the key properties of 3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 574.75 g/mol, XLogP of 8.41, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-[2-[7-[4-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 57241243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).