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CAS 108469-42-7

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CHEMISTRY

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1 Intermediates

1 Intermediates

Chemistry

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Also known as: 108469-42-7, 1-(2',5'-dichloro-4'-sulfophenyl)-3-methyl-5-pyrazolone, 1-(2,5-di-chloro-4-sulfophenyl)-3-methyl-5-pyrazolone, Maybridge1_007147, Schembl692667, Schembl5808231

Molecular Formula

C₁₀H₈Cl₂N₂O₄S

Molecular Weight

323.15 g/mol

InChI Key

LUZXGSRCYGQGQF-UHFFFAOYSA-N

1 2D Structure

CAS 108469-42-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,5-dichloro-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid

2.1.2 InChI

InChI=1S/C10H8Cl2N2O4S/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18/h2-4,13H,1H3,(H,16,17,18)

2.1.3 InChI Key

LUZXGSRCYGQGQF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=O)N(N1)C2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 108469-42-7

2. 1-(2',5'-dichloro-4'-sulfophenyl)-3-methyl-5-pyrazolone

3. 1-(2,5-di-chloro-4-sulfophenyl)-3-methyl-5-pyrazolone

4. Maybridge1_007147

5. Schembl692667

6. Schembl5808231

7. 1-(2,5-dichloro-4-sulphophenyl)-3-methyl-5-pyrazolone

8. Zinc20231078

9. Akos015913558

10. Zinc100020476

11. Alpha-d-glucopyranosepentabenzoate

12. 2,5-dichloro-4-(3-methyl-5-oxo-2,5-dihydro-1h-pyrazol-1-yl)benzenesulfonic Acid

2.3 Create Date

2005-07-11

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₈Cl₂N₂O₄S
Molecular Weight	323.15 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	321.9581833 g/mol
Monoisotopic Mass	321.9581833 g/mol
Topological Polar Surface Area	95.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	516
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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