(S)-2-(Methylamino)-2-oxo-1-phenylethyl 4-methylbenzenesulfonate
기본 정보
- CAS
871224-68-9- 표준 SMILES
CNC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)c1ccccc1- InChIKey
ZXULXMJUEFTWLC-HNNXBMFYSA-N- 분자식
- C16H17NO4S
- 평균 분자량
- 319.4 g/mol
- 단동위원소 질량
- 319.0878292
이름 및 식별자
- 우선 이름
- (S)-2-(Methylamino)-2-oxo-1-phenylethyl 4-methylbenzenesulfonate
- IUPAC
- [(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate
- 영어명
- (S)-2-(Methylamino)-2-oxo-1-phenylethyl 4-methylbenzenesulfonate
- 분자식
- C16H17NO4S
- 분자량
- 319.38
이름 및 동의어
871224-68-9(S)-2-(METHYLAMINO)-2-OXO-1-PHENYLETHYL 4-METHYLBENZENESULFONATE4-Methylbenzenesulfonic acid 2-(methylamino)-2-oxo-1(s)-phenylethyl esterMFCD11113021SCHEMBL584605DTXSID80722814ZXULXMJUEFTWLC-HNNXBMFYSA-N(S)-2-(Methylamino)-2-oxo-1-phenylethyl4-methylbenzenesulfonateAKOS015999909DB-358448H85109(s)-toluene-4-sulfonic acid methylcarbamoyl-phenyl-methyl ester
이름 더 보기
Almorexant IntermediateBenzeneacetamide, N-methyl-α-[[(4-methylphenyl)sulfonyl]oxy]-, (αS)-(S)-2-(METHYLAMINO)-2-OXO-1-PHENYLETHYL 4-METHYLBENZENESULFONATE ISO 9001：2015 REACH
toluene-4-sulfonic acid (S)-methylcarbamoyl-phenyl-methyl ester(1S)-2-(Methylamino)-2-oxo-1-phenylethyl 4-methylbenzene-1-sulfonate[(1S)-2-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate
데이터베이스 식별자
- CAS
871224-68-9- PubChem CID
- 57354974
- DTXSID
DTXSID80722814- EC Number
- 617-967-5
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 80.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 457
물리화학적 성질
- 끓는 점
- 547.1 · 547.1±50.0 °C(Predicted)
- 밀도
- 1.256 · 1.256±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 13.83 · 13.83±0.46(Predicted)
관련 반응
5건
화합물 노트
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