6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(p-(isopropylsulfonyl)phenyl)-
Basic information
- CAS
21140-78-3- Standard SMILES
CC(C)S(=O)(=O)c1ccc(C2NCC(O)c3cc(O)ccc32)cc1- InChIKey
SGBMONPIFGUIBY-UHFFFAOYSA-N- Molecular formula
- C18H21NO4S
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.11912932
Names & identifiers
- Preferred name
- 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(p-(isopropylsulfonyl)phenyl)-
- IUPAC
- 1-(4-propan-2-ylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol
- English name
- 1-[p-(Isopropylsulfonyl)phenyl]-1,2,3,4-tetrahydro-6,7-isoquinolinediol
- Molecular formula
- C18H21NO4S
- Molecular weight
- 347.43
Names & synonyms
BRN 150790721140-78-31,2,3,4-Tetrahydro-1-(p-(isopropylsulfonyl)phenyl)-6,7-isoquinolinediol6,7-ISOQUINOLINEDIOL, 1,2,3,4-TETRAHYDRO-1-(p-(ISOPROPYLSULFONYL)PHENYL)-5-21-05-00596 (Beilstein Handbook Reference)RefChem:306270DTXSID209434651-[p-(Isopropylsulfonyl)phenyl]-1,2,3,4-tetrahydro-6,7-isoquinolinediol1-[4-(PROPANE-2-SULFONYL)PHENYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-4,6-DIOL6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[4-[(1-methylethyl)sulfonyl]phenyl]-
Database identifiers
- CAS
21140-78-3- PubChem CID
- 30501
- DTXSID
DTXSID20943465
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 95 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 522
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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