3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid

C26H31F3O4S2 — CID 15617529

IUPAC3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid
SMILESO=C(O)CCSC(CC(=O)O)c1ccccc1CCCCCCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H31F3O4S2/c27-26(28,29)20-11-8-12-21(17-20)34-15-7-3-1-2-4-9-19-10-5-6-13-22(19)23(18-25(32)33)35-16-14-24(30)31/h5-6,8,10-13,17,23H,1-4,7,9,14-16,18H2,(H,30,31)(H,32,33)
InChIKeyNDJCUNZFSDZZHB-UHFFFAOYSA-N
MW528.66 g/mol
LogP7.71
Rot. Bonds16

About 3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid

3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid (PubChem CID 15617529) has the molecular formula C26H31F3O4S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid
PubChem CID15617529
Molecular FormulaC26H31F3O4S2
Molecular Weight528.66 g/mol
Exact Mass528.16
IUPAC Name3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid
SMILESO=C(O)CCSC(CC(=O)O)c1ccccc1CCCCCCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H31F3O4S2/c27-26(28,29)20-11-8-12-21(17-20)34-15-7-3-1-2-4-9-19-10-5-6-13-22(19)23(18-25(32)33)35-16-14-24(30)31/h5-6,8,10-13,17,23H,1-4,7,9,14-16,18H2,(H,30,31)(H,32,33)
InChIKeyNDJCUNZFSDZZHB-UHFFFAOYSA-N
XLogP7.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid (CID 15617529) is 3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid is O=C(O)CCSC(CC(=O)O)c1ccccc1CCCCCCCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid?
The InChIKey is NDJCUNZFSDZZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O4S2/c27-26(28,29)20-11-8-12-21(17-20)34-15-7-3-1-2-4-9-19-10-5-6-13-22(19)23(18-25(32)33)35-16-14-24(30)31/h5-6,8,10-13,17,23H,1-4,7,9,14-16,18H2,(H,30,31)(H,32,33).
What are the key properties of 3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid?
3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid has a molecular weight of 528.66 g/mol, XLogP of 7.71, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)-3-[2-[7-[3-(trifluoromethyl)phenyl]sulfanylheptyl]phenyl]propanoic acid is sourced from PubChem (CID 15617529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).