(S)-1-토실피롤리딘-3-일4-메틸벤젠설포네이트
3-Pyrrolidinol, 1-[(4-methylphenyl)sulfonyl]-, 3-(4-methylbenzenesulfonate), (3S)-
기본 정보
- CAS
133034-01-2- 표준 SMILES
Cc1ccc(S(=O)(=O)O[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1- InChIKey
YLPLVVAXXZWTIR-INIZCTEOSA-N- 분자식
- C18H21NO5S2
- 평균 분자량
- 395.5 g/mol
- 단동위원소 질량
- 395.08611512
이름 및 식별자
- 우선 이름
- 3-Pyrrolidinol, 1-[(4-methylphenyl)sulfonyl]-, 3-(4-methylbenzenesulfonate), (3S)-
- IUPAC
- [(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate
- 현지명
- (S)-1-토실피롤리딘-3-일4-메틸벤젠설포네이트
- 영어명
- (S)-1-tosylpyrrolidin-3-yl 4-Methylbenzenesulfonate
- 분자식
- C18H21NO5S2
- 분자량
- 395.49
이름 및 동의어
133034-01-23-Pyrrolidinol, 1-[(4-methylphenyl)sulfonyl]-, 3-(4-methylbenzenesulfonate), (3S)-3-Pyrrolidinol, 1-((4-methylphenyl)sulfonyl)-, 3-(4-methylbenzenesulfonate), (3S)-RefChem:282462603-697-5(S)-1-tosylpyrrolidin-3-yl 4-methylbenzenesulfonate(3S)-1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl 4-methylbenzene-1-sulfonate[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonateMFCD06797732YLPLVVAXXZWTIR-INIZCTEOSA-NDarifenacin MonomerSCHEMBL3235232
이름 더 보기
(S)-1-토실피롤리딘-3-일4-메틸벤젠설포네이트1(S)-1-tosylpyrrolidin-3-yl 4-methylbenzenesulfonate(3S)-1-[(4-Methylphenyl)sulfonyl]-3-pyrrolidinyl 4-methylbenzenesulfonate
Darifenacin KSM-II B PrecursorDTXSID201130943CS-M0899(S)-Toluene-4-sulfonic acid 1-(toluene-4-sulfonyl)-pyrrolidin-3-yl esterAKOS0376464591-tosyl-3-(S)-(-)tosyloxypyrrolidine1-tosyl-3-(S)-(-)-tosyloxypyrrolidineAS-68924
데이터베이스 식별자
- CAS
133034-01-2- PubChem CID
- 44248020
- DTXSID
DTXSID201130943- EC Number
- 603-697-5
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 97.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 663
물리화학적 성질
- 끓는 점
- 565.6 · 565.6±60.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C, sealed storage, away from moisture
- 산도 계수 (pKa)
- -6.99 · -6.99±0.40(Predicted)
관련 반응
5건
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