Cas no 6338-85-8 (4-(benzenesulfonyl)-1-phenyl-butane-1,3-dione)
6338-85-8 structure
Product Name:4-(benzenesulfonyl)-1-phenyl-butane-1,3-dione
CAS No:6338-85-8
MF:C16H14O4S
MW:302.344963550568
CID:1651113
PubChem ID:237438
Update Time:2025-04-21
4-(benzenesulfonyl)-1-phenyl-butane-1,3-dione Chemical and Physical Properties
Names and Identifiers
-
- 4-(benzenesulfonyl)-1-phenyl-butane-1,3-dione
- 1-phenyl-4-phenylsulfonyl-1,3-butadione
- Niometacina [Spanish]
- 5-Methoxy-2-methyl-1-nicotinoyl-indol-3-yl-essigsaeure
- Niometacine
- Niometacinum [Latin]
- (5-methoxy-2-methyl-1-nicotinoyl-indol-3-yl)-acetic acid
- <
- 1-Phenyl-1,3-dioxo-butyl>
- -phenyl-sulfon
- Niometacin [INN]
- Niometacina
- Niometacin
- 4-Benzolsulfonyl-1-phenyl-butandion-(1.3)
- 1-Benzolsulfonyl-4-phenyl-butan-2,4-dion
- Niometacine [French]
- (1-Phenyl-1,3-dioxo-butyl)-phenyl-sulfon
- Niometacine [INN-French]
- 1-Nicotinoyl-2-methyl-5-methoxy-indolyl-(3)>
- -essigsaeure
- Niometacinum
- 1-phenyl-4-phenylsulfonyl-1,3-butadione; Niometacina [Spanish]; 5-Methoxy-2-methyl-1-nicotinoyl-indol-3-yl-essigsaeure; Niometacine; Niometacinum [Latin]; (5-methoxy-2-methyl-1-nicotinoyl-indol-3-yl)-acetic acid; < 1-Phenyl-1,3-dioxo-butyl> -phenyl-sulfon; Niometacin [INN]; Niometacina; Niometacin; 4-Benzolsulfonyl-1-phenyl-butandion-(1.3); 1-Benzolsulfonyl-4-phenyl-butan-2,4-dion; Niometacine [French]; (1-Phenyl-1,3-dioxo-butyl)-
- 6338-85-8
- NSC-40934
- HMS3078J10
- NSC40934
- DTXSID50979550
- SMR001527033
- 4-(benzenesulfonyl)-1-phenylbutane-1,3-dione
- MLS002608282
- CHEMBL1897241
-
- Inchi： 1S/C16H14O4S/c17-14(11-16(18)13-7-3-1-4-8-13)12-21(19,20)15-9-5-2-6-10-15/h1-10H,11-12H2
- InChI Key： GGERDNRGHCSHJP-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1)(CC(CC(C1C=CC=CC=1)=O)=O)(=O)=O
Computed Properties
- Exact Mass: 302.06132
- Monoisotopic Mass: 302.06128010g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 21
- Rotatable Bond Count: 6
- Complexity: 463
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.4
- Topological Polar Surface Area: 76.7?2
Experimental Properties
- PSA: 68.28
- LogP: 3.38320
4-(benzenesulfonyl)-1-phenyl-butane-1,3-dione Related Literature
-
Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
-
Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
-
Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
-
Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
-
Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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