5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate

C12H11F3NO3S- — CID 91369268

IUPAC5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate
SMILESCc1ccc(S(=O)[O-])c2c1CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C12H12F3NO3S/c1-7-2-3-10(20(18)19)9-6-16(5-4-8(7)9)11(17)12(13,14)15/h2-3H,4-6H2,1H3,(H,18,19)/p-1
InChIKeyQDPXSLYUQAUYBW-UHFFFAOYSA-M
MW306.28 g/mol
LogP1.68
Rot. Bonds1

About 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate

5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate (PubChem CID 91369268) has the molecular formula C12H11F3NO3S- and a molecular weight of 306.28 g/mol. Its IUPAC name is 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate.

Molecular Properties

Compound Name5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate
PubChem CID91369268
Molecular FormulaC12H11F3NO3S-
Molecular Weight306.28 g/mol
Exact Mass306.04
IUPAC Name5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate
SMILESCc1ccc(S(=O)[O-])c2c1CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C12H12F3NO3S/c1-7-2-3-10(20(18)19)9-6-16(5-4-8(7)9)11(17)12(13,14)15/h2-3H,4-6H2,1H3,(H,18,19)/p-1
InChIKeyQDPXSLYUQAUYBW-UHFFFAOYSA-M
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate?
The IUPAC name of 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate (CID 91369268) is 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate.
What is the SMILES notation for 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate?
The canonical SMILES for 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate is Cc1ccc(S(=O)[O-])c2c1CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate?
The InChIKey is QDPXSLYUQAUYBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12F3NO3S/c1-7-2-3-10(20(18)19)9-6-16(5-4-8(7)9)11(17)12(13,14)15/h2-3H,4-6H2,1H3,(H,18,19)/p-1.
What are the key properties of 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate?
5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate has a molecular weight of 306.28 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate is sourced from PubChem (CID 91369268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).