1-[4-(4-Morpholinylsulfonyl)phenyl]ethanone

HCID 746765CAS 58722-35-3

基本情報

標準SMILES: CC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: VPKDMMVZORPXFJ-UHFFFAOYSA-N
分子式: C12H15NO4S
平均分子量: 269.32 g/mol
単同位体質量: 269.07217896

名称と識別子

優先名称: 1-[4-(4-Morpholinylsulfonyl)phenyl]ethanone
IUPAC: 1-(4-morpholin-4-ylsulfonylphenyl)ethanone
英語名: 1-[4-(Morpholine-4-sulfonyl)-phenyl]-ethanone
分子式: C12H15NO4S
分子量: 269.32

名称と別名

58722-35-31-[4-(4-morpholinylsulfonyl)phenyl]ethanone1-(4-(4-MORPHOLINYLSULFONYL)PHENYL)ETHANONERefChem:2247241-[4-(Morpholine-4-sulfonyl)-phenyl]-ethanone1-[4-(morpholine-4-sulfonyl)phenyl]ethan-1-one1-(4-(Morpholinosulfonyl)phenyl)ethanone1-(4-morpholin-4-ylsulfonylphenyl)ethanoneMFCD005798651-(4-(Morpholinosulfonyl)phenyl)ethan-1-one1-acetyl-4-(morpholin-4-ylsulfonyl)benzene1-[4-(morpholine-4-sulfonyl)phenyl]ethanone

名称をさらに表示

AKOS BBS-000011934-MORPHOLINSULFAMYL-ACETOPHENONEEthanone, 1-[4-(4-morpholinylsulfonyl)phenyl]-

Cambridge id 5251139Ethanone,1-[4-(4-morpholinylsulfonyl)phenyl]-CBDivE_008154SCHEMBL334552DTXSID40974251VPKDMMVZORPXFJ-UHFFFAOYSA-NICA72235SBB038872

データベース識別子

CAS: 58722-35-3
PubChem CID: 746765
DTXSID: DTXSID40974251
EC Number: 998-752-6

物性

構造計算による物性

XLogP: 0.4
極性表面積: 72.1 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 18
形式電荷: 0
複雑度: 387

物理化学的性質

融点: 155 · 155-156 °C
沸点: 448 · 448.0±55.0 °C(Predicted)
比重(密度): 1.298 · 1.298±0.06 g/cm3(Predicted)
酸解離定数(Pka): -8.18 · -8.18±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.