(4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate

C17H17F3O2S — CID 126690823

IUPAC(4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate
SMILESCCCCCSc1ccc(OC(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C17H17F3O2S/c1-2-3-6-11-23-15-10-9-14(22-16(21)17(18,19)20)12-7-4-5-8-13(12)15/h4-5,7-10H,2-3,6,11H2,1H3
InChIKeyDFHKCABJYPGBHH-UHFFFAOYSA-N
MW342.38 g/mol
LogP5.59
Rot. Bonds6

About (4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate

(4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate (PubChem CID 126690823) has the molecular formula C17H17F3O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is (4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate
PubChem CID126690823
Molecular FormulaC17H17F3O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC Name(4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate
SMILESCCCCCSc1ccc(OC(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C17H17F3O2S/c1-2-3-6-11-23-15-10-9-14(22-16(21)17(18,19)20)12-7-4-5-8-13(12)15/h4-5,7-10H,2-3,6,11H2,1H3
InChIKeyDFHKCABJYPGBHH-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.38
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate (CID 126690823) is (4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate is CCCCCSc1ccc(OC(=O)C(F)(F)F)c2ccccc12.
What is the InChIKey of (4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is DFHKCABJYPGBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O2S/c1-2-3-6-11-23-15-10-9-14(22-16(21)17(18,19)20)12-7-4-5-8-13(12)15/h4-5,7-10H,2-3,6,11H2,1H3.
What are the key properties of (4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate?
(4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 342.38 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 126690823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).