기본 정보
- CAS
263842-90-6- 표준 SMILES
Cc1cc(SC2=C(O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1- InChIKey
STFCDJPPXPIECV-UHFFFAOYSA-N- 분자식
- C31H33FO7S2
- 평균 분자량
- 600.7 g/mol
- 단동위원소 질량
- 600.1651739
이름 및 식별자
- 우선 이름
- (+-)-Benzenesulfonic acid, 4-fluoro-, 4-((5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-methyl-2-oxo-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl ester
- IUPAC
- [5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-fluorobenzenesulfonate
이름 및 동의어
263842-90-6(+-)-Benzenesulfonic acid, 4-fluoro-, 4-((5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-methyl-2-oxo-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl esterRefChem:203699CHEMBL168384Dihydropyran-2-one deriv. 45DTXSID20949260(+/-)-Benzenesulfonic acid, 4-fluoro-, 4-[[5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methyl-phenyl] 4-fluorobenzenesulfonate5-tert-Butyl-4-({6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-4-oxo-3,4-dihydro-2H-pyran-5-yl}sulfanyl)-2-methylphenyl 4-fluorobenzene-1-sulfonate
데이터베이스 식별자
- CAS
263842-90-6- PubChem CID
- 54688477
- DTXSID
DTXSID20949260- ChEMBL
CHEMBL168384
물성
구조 계산 물성
- XLogP
- 7.8
- 극성 표면적
- 144 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 1,050
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