CAS 223646-24-0 3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acid (HCID 15477476)

기본 정보

CAS: 223646-24-0
표준 SMILES: Cc1c(C(=O)O)ccc(S(C)(=O)=O)c1C1=NOCC1
InChIKey: JHIDHJCCPYAESR-UHFFFAOYSA-N
분자식: C12H13NO5S
평균 분자량: 283.3 g/mol
단동위원소 질량: 283.05144352

이름 및 식별자

우선 이름: 3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acid
IUPAC: 3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoic acid
영어명: Benzoicacid,3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)-
분자식: C12H13NO5S
분자량: 283.3

이름 및 동의어

223646-24-03-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acidUNII-293W9556ML293W9556MLBenzoic acid, 3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)-DTXSID10895085RefChem:92356DTXCID701324630Topramezone Acid3-(4,5-Dihydroisoxazol-3-yl)-2-methyl-4-(methylsulfonyl)benzoic acidSCHEMBL4698411SCHEMBL29429101

이름 더 보기

3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoic acid3-(4,5-Dihydro-3-Isoxazolyl)-2-Methyl-4-(Methylsulfonyl)-Benzoic AcidBenzoicacid,3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)-223646-24-0 293W9556ML 3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acid UNII-293W9556ML Benzoic acid, 3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)-223646-24-0 293W9556ML 3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoic acid UNII-293W9556ML Benzoic acid, 3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)-

Topramezone Metabolite M670H05JHIDHJCCPYAESR-UHFFFAOYSA-N293W9556ML_x000D_UNII-293W9556ML_x000D_SY333494NS00003158F96380223646-24-0_x000D_

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 101 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 19
형식 전하: 0
복잡도: 493

물리화학적 성질

끓는 점: 535.2 · 535.2±60.0 °C(Predicted)
밀도: 1.46 · 1.46±0.1 g/cm3(Predicted)
산도 계수 (pKa): 2.65 · 2.65±0.25(Predicted)
InChI: InChI=1S/C12H13NO5S/c1-7-8(12(14)15)3-4-10(19(2,16)17)11(7)9-5-6-18-13-9/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKey: JHIDHJCCPYAESR-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(S(C)(=O)=O)C(C2CCON=2)=C1C
EPA: 3 · Benzoic acid, 3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)- (223646-24-0)