(R)-3-Fluoro-5-((3-hydroxy-7-(methylsulfonyl)-1-oxo-2,3-dihydro-1H-inden-4-YL)oxy)benzonitrile
기본 정보
- CAS
2738675-96-0- 표준 SMILES
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)C[C@H]2O- InChIKey
ULYKPBRZNKIWFP-GFCCVEGCSA-N- 분자식
- C17H12FNO5S
- 평균 분자량
- 361.3 g/mol
- 단동위원소 질량
- 361.04202182
이름 및 식별자
- 우선 이름
- (R)-3-Fluoro-5-((3-hydroxy-7-(methylsulfonyl)-1-oxo-2,3-dihydro-1H-inden-4-YL)oxy)benzonitrile
- IUPAC
- 3-fluoro-5-[[(3R)-3-hydroxy-7-methylsulfonyl-1-oxo-2,3-dihydroinden-4-yl]oxy]benzonitrile
- 영어명
- Benzonitrile, 3-[[(3R)-2,3-dihydro-3-hydroxy-7-(methylsulfonyl)-1-oxo-1H-inden-4-yl]oxy]-5-fluoro-
- 분자식
- C17H12FNO5S
- 분자량
- 361.34
이름 및 동의어
2738675-96-0(R)-3-FLUORO-5-((3-HYDROXY-7-(METHYLSULFONYL)-1-OXO-2,3-DIHYDRO-1H-INDEN-4-YL)OXY)BENZONITRILE3-[[(3R)-2,3-Dihydro-3-hydroxy-7-(methylsulfonyl)-1-oxo-1H-inden-4-yl]oxy]-5-fluorobenzonitrileBenzonitrile, 3-[[(3R)-2,3-dihydro-3-hydroxy-7-(methylsulfonyl)-1-oxo-1H-inden-4-yl]oxy]-5-fluoro-C5889ZDM9DSCHEMBL24317170WLZ4947EX-A12850FAS-98009G74824F5514333-fluoro-5-[[(3R)-3-hydroxy-7-methylsulfonyl-1-oxo-2,3-dihydroinden-4-yl]oxy]benzonitrile
이름 더 보기
3-Fluoro-5-[[(3R)-3-hydroxy-7-(methanesulfonyl)-1-oxo-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile3-[[(3R)-2,3-dihydro-3-hydroxy-7-(methylsulfonyl)-1-oxo-1H-inden-4-yl]oxy]-5-fluoro-Benzonitrile
(R)-3-Fluoro-5-((3-hydroxy-7-(methylsulfonyl)-1-oxo-2,3-dihydro-1H-inden-4-yl)oxy)benzonitrile - [F91088]
데이터베이스 식별자
- CAS
2738675-96-0- PubChem CID
- 163472776
- UNII
- C5889ZDM9D
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 681
물리화학적 성질
- 끓는 점
- 569.1 · 569.1±50.0 °C(Predicted)
- 밀도
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.82 · 12.82±0.20(Predicted)
- InChI
- InChI=1S/C17H12FNO5S/c1-25(22,23)15-3-2-14(16-12(20)7-13(21)17(15)16)24-11-5-9(8-19)4-10(18)6-11/h2-6,12,20H,7H2,1H3/t12-/m1/s1
- InChIKey
- ULYKPBRZNKIWFP-GFCCVEGCSA-N
- SMILES
- C(#N)C1=CC(F)=CC(OC2=CC=C(S(C)(=O)=O)C3=C2[C@H](O)CC3=O)=C1
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