[6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate

C17H9F7O3S2 — CID 86639192

IUPAC[6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(F)ccc2cc(Cc3cccc(C(F)(F)F)c3)sc12)C(F)(F)F
InChIInChI=1S/C17H9F7O3S2/c18-13-5-4-10-8-12(7-9-2-1-3-11(6-9)16(19,20)21)28-15(10)14(13)27-29(25,26)17(22,23)24/h1-6,8H,7H2
InChIKeyVIEXLALRCIUTDM-UHFFFAOYSA-N
MW458.38 g/mol
LogP5.88
Rot. Bonds4

About [6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate

[6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate (PubChem CID 86639192) has the molecular formula C17H9F7O3S2 and a molecular weight of 458.38 g/mol. Its IUPAC name is [6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate
PubChem CID86639192
Molecular FormulaC17H9F7O3S2
Molecular Weight458.38 g/mol
Exact Mass457.99
IUPAC Name[6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(F)ccc2cc(Cc3cccc(C(F)(F)F)c3)sc12)C(F)(F)F
InChIInChI=1S/C17H9F7O3S2/c18-13-5-4-10-8-12(7-9-2-1-3-11(6-9)16(19,20)21)28-15(10)14(13)27-29(25,26)17(22,23)24/h1-6,8H,7H2
InChIKeyVIEXLALRCIUTDM-UHFFFAOYSA-N
XLogP5.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 68546644
ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59193851
3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid
CID 67185332
3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide
CID 59193808
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
3-propan-2-yl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxylic acid
CID 70922417
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
N-(2-amino-2-oxoethyl)-2-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59193881
2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 87302052
ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate
CID 70922437
5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid
CID 90399964

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate?
The IUPAC name of [6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate (CID 86639192) is [6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate is O=S(=O)(Oc1c(F)ccc2cc(Cc3cccc(C(F)(F)F)c3)sc12)C(F)(F)F.
What is the InChIKey of [6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate?
The InChIKey is VIEXLALRCIUTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F7O3S2/c18-13-5-4-10-8-12(7-9-2-1-3-11(6-9)16(19,20)21)28-15(10)14(13)27-29(25,26)17(22,23)24/h1-6,8H,7H2.
What are the key properties of [6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate?
[6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate has a molecular weight of 458.38 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86639192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).