methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate

C17H11F3O3S — CID 90141185

IUPACmethyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2s1
InChIInChI=1S/C17H11F3O3S/c1-22-16(21)15-9-12-3-2-11(8-14(12)24-15)10-4-6-13(7-5-10)23-17(18,19)20/h2-9H,1H3
InChIKeyNJVHAPBLFRHGKD-UHFFFAOYSA-N
MW352.33 g/mol
LogP5.25
Rot. Bonds3

About methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate

methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate (PubChem CID 90141185) has the molecular formula C17H11F3O3S and a molecular weight of 352.33 g/mol. Its IUPAC name is methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate
PubChem CID90141185
Molecular FormulaC17H11F3O3S
Molecular Weight352.33 g/mol
Exact Mass352.04
IUPAC Namemethyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2s1
InChIInChI=1S/C17H11F3O3S/c1-22-16(21)15-9-12-3-2-11(8-14(12)24-15)10-4-6-13(7-5-10)23-17(18,19)20/h2-9H,1H3
InChIKeyNJVHAPBLFRHGKD-UHFFFAOYSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.33
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate (CID 90141185) is methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2s1.
What is the InChIKey of methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate?
The InChIKey is NJVHAPBLFRHGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O3S/c1-22-16(21)15-9-12-3-2-11(8-14(12)24-15)10-4-6-13(7-5-10)23-17(18,19)20/h2-9H,1H3.
What are the key properties of methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate?
methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate has a molecular weight of 352.33 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(trifluoromethoxy)phenyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 90141185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).