Benzoic acid, 3-[(3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]-4-methyl-
Basic information
- CAS
517881-19-5- Standard SMILES
Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCc2ccccc2C1- InChIKey
GNTNFSXVHBGHSF-UHFFFAOYSA-N- Molecular formula
- C17H17NO4S
- Average molar mass
- 331.4 g/mol
- Monoisotopic mass
- 331.0878292
Names & identifiers
- Preferred name
- Benzoic acid, 3-[(3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]-4-methyl-
- IUPAC
- 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylbenzoic acid
Names & synonyms
Oprea1_062304Oprea1_160465DTXSID301155855Benzoic acid, 3-[(3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]-4-methyl-517881-19-53-(3,4-Dihydroisoquinoline-2(1H)-sulfonyl)-4-methylbenzoic acid
Database identifiers
- CAS
517881-19-5- PubChem CID
- 858147
- DTXSID
DTXSID301155855
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 541
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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