1-benzothiophen-3-yl fluoromethanesulfonate

C9H7FO3S2 — CID 89290607

IUPAC1-benzothiophen-3-yl fluoromethanesulfonate
SMILESO=S(=O)(CF)Oc1csc2ccccc12
InChIInChI=1S/C9H7FO3S2/c10-6-15(11,12)13-8-5-14-9-4-2-1-3-7(8)9/h1-5H,6H2
InChIKeyZKQGCIYTNIICIC-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.54
Rot. Bonds3

About 1-benzothiophen-3-yl fluoromethanesulfonate

1-benzothiophen-3-yl fluoromethanesulfonate (PubChem CID 89290607) has the molecular formula C9H7FO3S2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-benzothiophen-3-yl fluoromethanesulfonate.

Molecular Properties

Compound Name1-benzothiophen-3-yl fluoromethanesulfonate
PubChem CID89290607
Molecular FormulaC9H7FO3S2
Molecular Weight246.28 g/mol
Exact Mass245.98
IUPAC Name1-benzothiophen-3-yl fluoromethanesulfonate
SMILESO=S(=O)(CF)Oc1csc2ccccc12
InChIInChI=1S/C9H7FO3S2/c10-6-15(11,12)13-8-5-14-9-4-2-1-3-7(8)9/h1-5H,6H2
InChIKeyZKQGCIYTNIICIC-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl fluoromethanesulfonate?
The IUPAC name of 1-benzothiophen-3-yl fluoromethanesulfonate (CID 89290607) is 1-benzothiophen-3-yl fluoromethanesulfonate.
What is the SMILES notation for 1-benzothiophen-3-yl fluoromethanesulfonate?
The canonical SMILES for 1-benzothiophen-3-yl fluoromethanesulfonate is O=S(=O)(CF)Oc1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-yl fluoromethanesulfonate?
The InChIKey is ZKQGCIYTNIICIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3S2/c10-6-15(11,12)13-8-5-14-9-4-2-1-3-7(8)9/h1-5H,6H2.
What are the key properties of 1-benzothiophen-3-yl fluoromethanesulfonate?
1-benzothiophen-3-yl fluoromethanesulfonate has a molecular weight of 246.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl fluoromethanesulfonate is sourced from PubChem (CID 89290607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).