1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate

C10H12FNO3S — CID 151383376

IUPAC1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate
SMILESO=S(=O)(CF)OC1NCCc2ccccc21
InChIInChI=1S/C10H12FNO3S/c11-7-16(13,14)15-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10,12H,5-7H2
InChIKeyOSWUMIMOTBAOQV-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.10
Rot. Bonds3

About 1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate

1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate (PubChem CID 151383376) has the molecular formula C10H12FNO3S and a molecular weight of 245.27 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate
PubChem CID151383376
Molecular FormulaC10H12FNO3S
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate
SMILESO=S(=O)(CF)OC1NCCc2ccccc21
InChIInChI=1S/C10H12FNO3S/c11-7-16(13,14)15-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10,12H,5-7H2
InChIKeyOSWUMIMOTBAOQV-UHFFFAOYSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
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 1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate?
The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate (CID 151383376) is 1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate is O=S(=O)(CF)OC1NCCc2ccccc21.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate?
The InChIKey is OSWUMIMOTBAOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3S/c11-7-16(13,14)15-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10,12H,5-7H2.
What are the key properties of 1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate?
1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate has a molecular weight of 245.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinolin-1-yl fluoromethanesulfonate is sourced from PubChem (CID 151383376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).