About 3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid
3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid (PubChem CID 57069785) has the molecular formula C27H33F3O4S3
and a molecular weight of 574.75 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid.
Molecular Properties
| Compound Name | 3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid |
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| PubChem CID | 57069785 |
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| Molecular Formula | C27H33F3O4S3 |
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| Molecular Weight | 574.75 g/mol |
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| Exact Mass | 574.15 |
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| IUPAC Name | 3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid |
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| SMILES | O=C(O)CCSC(SCCC(=O)O)c1ccccc1CCCCCCCSc1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C27H33F3O4S3/c28-27(29,30)21-11-8-12-22(19-21)35-16-7-3-1-2-4-9-20-10-5-6-13-23(20)26(36-17-14-24(31)32)37-18-15-25(33)34/h5-6,8,10-13,19,26H,1-4,7,9,14-18H2,(H,31,32)(H,33,34) |
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| InChIKey | INMJJYOUFFRXBB-UHFFFAOYSA-N |
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| XLogP | 8.41 |
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| TPSA | 74.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.75 |
| LogP ≤ 5 | 8.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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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Frequently Asked Questions
What is the IUPAC name of 3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid (CID 57069785) is 3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid is O=C(O)CCSC(SCCC(=O)O)c1ccccc1CCCCCCCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is INMJJYOUFFRXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O4S3/c28-27(29,30)21-11-8-12-22(19-21)35-16-7-3-1-2-4-9-20-10-5-6-13-23(20)26(36-17-14-24(31)32)37-18-15-25(33)34/h5-6,8,10-13,19,26H,1-4,7,9,14-18H2,(H,31,32)(H,33,34).
What are the key properties of 3-[2-carboxyethylsulfanyl-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-[2-[7-[3-(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-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 57069785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).