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T6067972 structure
T6067972 structure

T6067972

Iupac Name:rhodium(3+);trisulfate;tetrahydrate
CAS No.: 15274-78-9
Molecular Weight:566.06
Modify Date.: 2021-12-17 21:21
1. Names and Identifiers
1.1 Name
T6067972
1.2 Synonyms

2-(3-oxo-3,4-dihydro-2h-1,4-benzoxazin-2-yl)-n-{5-[4-(propan-2-yl)phenyl]-1,3,4-thiadiazol-2-yl}acetamide MCULE-3568438352 MOLPORT-009-123-165 Z73448256

1.3 CAS No.
15274-78-9
1.4 CID
91886287
1.5 Molecular Formula
C15H19N3O2S (isomer)
1.6 Inchi
InChI=1S/3H2O4S.4H2O.2Rh/c3*1-5(2,3)4;;;;;;/h3*(H2,1,2,3,4);4*1H2;;/q;;;;;;;2*+3/p-6
1.7 InChkey
JJITWKYISWZJBI-UHFFFAOYSA-H
1.8 Canonical Smiles
O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Rh+3].[Rh+3]
1.9 Isomers Smiles
O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Rh+3].[Rh+3]
2. Properties
3.1 Precise Quality
493.66600
3.1 PSA
265.92000
3.1 logP
-0.77160
3. Safety and Handling
4.1 Hazard Class
8
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 566.06g/mol
  • Molecular Formula: C15H19N3O2S
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 565.70844
  • Monoisotopic Mass: 565.70844
  • Complexity: 62.2
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 16
  • Topological Polar Surface Area: 270
  • Heavy Atom Count: 21
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 9
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RHODIUM (III) SULFATE
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  • Time: 2019/11/25
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