4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate

C9H9F3O3S2 — CID 58779364

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCc2sccc21)C(F)(F)F
InChIInChI=1S/C9H9F3O3S2/c10-9(11,12)17(13,14)15-7-2-1-3-8-6(7)4-5-16-8/h4-5,7H,1-3H2
InChIKeyCJZINFRAGCPTBO-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.99
Rot. Bonds2

About 4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate

4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate (PubChem CID 58779364) has the molecular formula C9H9F3O3S2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate
PubChem CID58779364
Molecular FormulaC9H9F3O3S2
Molecular Weight286.30 g/mol
Exact Mass285.99
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCc2sccc21)C(F)(F)F
InChIInChI=1S/C9H9F3O3S2/c10-9(11,12)17(13,14)15-7-2-1-3-8-6(7)4-5-16-8/h4-5,7H,1-3H2
InChIKeyCJZINFRAGCPTBO-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate (CID 58779364) is 4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate is O=S(=O)(OC1CCCc2sccc21)C(F)(F)F.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate?
The InChIKey is CJZINFRAGCPTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S2/c10-9(11,12)17(13,14)15-7-2-1-3-8-6(7)4-5-16-8/h4-5,7H,1-3H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate?
4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate has a molecular weight of 286.30 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 58779364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).