3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid

C28H35F3O4S2 — CID 14097590

IUPAC3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1cc(C(F)(F)F)ccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C28H35F3O4S2/c29-28(30,31)23-15-14-22(13-9-4-2-1-3-6-10-21-11-7-5-8-12-21)24(20-23)27(36-18-16-25(32)33)37-19-17-26(34)35/h5,7-8,11-12,14-15,20,27H,1-4,6,9-10,13,16-19H2,(H,32,33)(H,34,35)
InChIKeyNHNMQZGEZGQBBW-UHFFFAOYSA-N
MW556.71 g/mol
LogP8.25
Rot. Bonds18

About 3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid (PubChem CID 14097590) has the molecular formula C28H35F3O4S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid
PubChem CID14097590
Molecular FormulaC28H35F3O4S2
Molecular Weight556.71 g/mol
Exact Mass556.19
IUPAC Name3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1cc(C(F)(F)F)ccc1CCCCCCCCc1ccccc1
InChIInChI=1S/C28H35F3O4S2/c29-28(30,31)23-15-14-22(13-9-4-2-1-3-6-10-21-11-7-5-8-12-21)24(20-23)27(36-18-16-25(32)33)37-19-17-26(34)35/h5,7-8,11-12,14-15,20,27H,1-4,6,9-10,13,16-19H2,(H,32,33)(H,34,35)
InChIKeyNHNMQZGEZGQBBW-UHFFFAOYSA-N
XLogP8.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid (CID 14097590) is 3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid is O=C(O)CCSC(SCCC(=O)O)c1cc(C(F)(F)F)ccc1CCCCCCCCc1ccccc1.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is NHNMQZGEZGQBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3O4S2/c29-28(30,31)23-15-14-22(13-9-4-2-1-3-6-10-21-11-7-5-8-12-21)24(20-23)27(36-18-16-25(32)33)37-19-17-26(34)35/h5,7-8,11-12,14-15,20,27H,1-4,6,9-10,13,16-19H2,(H,32,33)(H,34,35).
What are the key properties of 3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 556.71 g/mol, XLogP of 8.25, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-[2-(8-phenyloctyl)-5-(trifluoromethyl)phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).