(4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate

C10H7F3O4S2 — CID 23103565

IUPAC(4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate
SMILESCOc1cccc2scc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C10H7F3O4S2/c1-16-6-3-2-4-8-9(6)7(5-18-8)17-19(14,15)10(11,12)13/h2-5H,1H3
InChIKeyKAARILBIIGBPHU-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.14
Rot. Bonds3

About (4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate

(4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate (PubChem CID 23103565) has the molecular formula C10H7F3O4S2 and a molecular weight of 312.29 g/mol. Its IUPAC name is (4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate
PubChem CID23103565
Molecular FormulaC10H7F3O4S2
Molecular Weight312.29 g/mol
Exact Mass311.97
IUPAC Name(4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate
SMILESCOc1cccc2scc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C10H7F3O4S2/c1-16-6-3-2-4-8-9(6)7(5-18-8)17-19(14,15)10(11,12)13/h2-5H,1H3
InChIKeyKAARILBIIGBPHU-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate?
The IUPAC name of (4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate (CID 23103565) is (4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate is COc1cccc2scc(OS(=O)(=O)C(F)(F)F)c12.
What is the InChIKey of (4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate?
The InChIKey is KAARILBIIGBPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O4S2/c1-16-6-3-2-4-8-9(6)7(5-18-8)17-19(14,15)10(11,12)13/h2-5H,1H3.
What are the key properties of (4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate?
(4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate has a molecular weight of 312.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 23103565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).