기본 정보
- CAS
1384956-50-6- 표준 SMILES
CSC1=NC(C)(C)CO1.O=S(=O)(O)C(F)(F)F- InChIKey
BWSMJWDBXRWDBA-UHFFFAOYSA-N- 분자식
- C7H12F3NO4S2
- 평균 분자량
- 295.3 g/mol
이름 및 식별자
- 우선 이름
- 4,4-Dimethyl-2-(methylthio)-4,5-dihydrooxazole trifluoromethanesulfonate
- IUPAC
- 4,4-dimethyl-2-methylsulfanyl-5H-1,3-oxazole;trifluoromethanesulfonic acid
- 영어명
- Methanesulfonic acid, 1,1,1-trifluoro-, compd. with 4,5-dihydro-4,4-dimethyl-2-(methylthio)oxazole (1:1)
- 분자식
- C7H12F3NO4S2
- 분자량
- 295.29
이름 및 동의어
1384956-50-64,4-dimethyl-2-(methylthio)-4,5-dihydrooxazole trifluoromethanesulfonateSCHEMBL28304814BWSMJWDBXRWDBA-UHFFFAOYSA-NDB-3800024,4-dimethyl-2-methylsulfanyl-5H-1,3-oxazole;trifluoromethanesulfonic acidMethanesulfonic acid, 1,1,1-trifluoro-, 4,5-dihydro-4,4-dimethyl-2-(methylthio)oxazole4,5-dihydro-4,4-dimethyl-2-(methylthio)oxazole trifluoromethanesulfonic acidMethanesulfonic acid, 1,1,1-trifluoro-, 4,5-dihydro-4,4-dimethyl-2-(methylthio)oxazoleMethanesulfonic acid, 1,1,1-trifluoro-, compd. with 4,5-dihydro-4,4-dimethyl-2-(methylthio)oxazoleMethanesulfonic acid, 1,1,1-trifluoro-, compd. with 4,5-dihydro-4,4-dimethyl-2-(methylthio)oxazole (1:1)
데이터베이스 식별자
- CAS
1384956-50-6
물성
구조 계산 물성
- 극성 표면적
- 110 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 300
물리화학적 성질
- InChI
- InChI=1S/C6H11NOS.CHF3O3S/c1-6(2)4-8-5(7-6)9-3;2-1(3,4)8(5,6)7/h4H2,1-3H3;(H,5,6,7)
- InChIKey
- BWSMJWDBXRWDBA-UHFFFAOYSA-N
- SMILES
- C(F)(F)(F)S(O)(=O)=O.S(C1OCC(C)(C)N=1)C
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