5-fluorohexyl 1-benzothiophene-2-carboxylate

C15H17FO2S — CID 154713896

IUPAC5-fluorohexyl 1-benzothiophene-2-carboxylate
SMILESCC(F)CCCCOC(=O)c1cc2ccccc2s1
InChIInChI=1S/C15H17FO2S/c1-11(16)6-4-5-9-18-15(17)14-10-12-7-2-3-8-13(12)19-14/h2-3,7-8,10-11H,4-6,9H2,1H3
InChIKeyPFDMJQLCMLRIKX-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.59
Rot. Bonds6

About 5-fluorohexyl 1-benzothiophene-2-carboxylate

5-fluorohexyl 1-benzothiophene-2-carboxylate (PubChem CID 154713896) has the molecular formula C15H17FO2S and a molecular weight of 280.36 g/mol. Its IUPAC name is 5-fluorohexyl 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name5-fluorohexyl 1-benzothiophene-2-carboxylate
PubChem CID154713896
Molecular FormulaC15H17FO2S
Molecular Weight280.36 g/mol
Exact Mass280.09
IUPAC Name5-fluorohexyl 1-benzothiophene-2-carboxylate
SMILESCC(F)CCCCOC(=O)c1cc2ccccc2s1
InChIInChI=1S/C15H17FO2S/c1-11(16)6-4-5-9-18-15(17)14-10-12-7-2-3-8-13(12)19-14/h2-3,7-8,10-11H,4-6,9H2,1H3
InChIKeyPFDMJQLCMLRIKX-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-fluorohexyl 1-benzothiophene-2-carboxylate?
The IUPAC name of 5-fluorohexyl 1-benzothiophene-2-carboxylate (CID 154713896) is 5-fluorohexyl 1-benzothiophene-2-carboxylate.
What is the SMILES notation for 5-fluorohexyl 1-benzothiophene-2-carboxylate?
The canonical SMILES for 5-fluorohexyl 1-benzothiophene-2-carboxylate is CC(F)CCCCOC(=O)c1cc2ccccc2s1.
What is the InChIKey of 5-fluorohexyl 1-benzothiophene-2-carboxylate?
The InChIKey is PFDMJQLCMLRIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2S/c1-11(16)6-4-5-9-18-15(17)14-10-12-7-2-3-8-13(12)19-14/h2-3,7-8,10-11H,4-6,9H2,1H3.
What are the key properties of 5-fluorohexyl 1-benzothiophene-2-carboxylate?
5-fluorohexyl 1-benzothiophene-2-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluorohexyl 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 154713896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).