3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid

C25H37F3O4S2 — CID 14097581

IUPAC3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1ccccc1CCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C25H37F3O4S2/c26-25(27,28)17-11-7-5-3-1-2-4-6-8-12-20-13-9-10-14-21(20)24(33-18-15-22(29)30)34-19-16-23(31)32/h9-10,13-14,24H,1-8,11-12,15-19H2,(H,29,30)(H,31,32)
InChIKeyGEZVDUJVSIHSRL-UHFFFAOYSA-N
MW522.70 g/mol
LogP8.11
Rot. Bonds20

About 3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid (PubChem CID 14097581) has the molecular formula C25H37F3O4S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid
PubChem CID14097581
Molecular FormulaC25H37F3O4S2
Molecular Weight522.70 g/mol
Exact Mass522.21
IUPAC Name3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(SCCC(=O)O)c1ccccc1CCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C25H37F3O4S2/c26-25(27,28)17-11-7-5-3-1-2-4-6-8-12-20-13-9-10-14-21(20)24(33-18-15-22(29)30)34-19-16-23(31)32/h9-10,13-14,24H,1-8,11-12,15-19H2,(H,29,30)(H,31,32)
InChIKeyGEZVDUJVSIHSRL-UHFFFAOYSA-N
XLogP8.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 58.11
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-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid (CID 14097581) is 3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid is O=C(O)CCSC(SCCC(=O)O)c1ccccc1CCCCCCCCCCCC(F)(F)F.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is GEZVDUJVSIHSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3O4S2/c26-25(27,28)17-11-7-5-3-1-2-4-6-8-12-20-13-9-10-14-21(20)24(33-18-15-22(29)30)34-19-16-23(31)32/h9-10,13-14,24H,1-8,11-12,15-19H2,(H,29,30)(H,31,32).
What are the key properties of 3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 522.70 g/mol, XLogP of 8.11, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-[2-(12,12,12-trifluorododecyl)phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).