기본 정보
- CAS
60404-77-5- 표준 SMILES
O=C(O)C1=NN(C2CCS(=O)(=O)C2)C(=O)C1=CC=Cc1c(C(=O)O)[nH]n(C2CCS(=O)(=O)C2)c1=O- InChIKey
JUWGXBPEPFJOSG-UHFFFAOYSA-N- 분자식
- C19H20N4O10S2
- 평균 분자량
- 528.5 g/mol
- 단동위원소 질량
- 528.06208519
이름 및 식별자
- 우선 이름
- 4-(3-(3-carboxy-5-hydroxy-1-(tetrahydro-3-thienyl)-1H-pyrazol-4-yl)allylidene)-4,5-dihydro-5-oxo-1-(tetrahydro-3-thienyl)-1H-pyrazole-3-carboxylic acid S,S,S',S'-tetraoxide
- IUPAC
- 4-[3-[5-carboxy-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrazole-3-carboxylic acid
- 영어명
- 4-[3-(3-carboxy-5-hydroxy-1-(tetrahydro-3-thienyl)-1H-pyrazol-4-yl)allylidene]-4,5-dihydro-5-oxo-1-(tetrahydro-3-thienyl)-1H-pyrazole-3-carboxylic acid S,S,S',S'-tetraoxide
- 분자식
- C19H20N4O10S2
- 분자량
- 528.51
이름 및 동의어
EINECS 262-220-54-(3-(3-Carboxy-5-hydroxy-1-(tetrahydro-3-thienyl)-1H-pyrazol-4-yl)allylidene)-4,5-dihydro-5-oxo-1-(tetrahydro-3-thienyl)-1H-pyrazole-3-carboxylic acid S,S,S',S'-tetraoxide4-[3-(3-carboxy-5-hydroxy-1-(tetrahydro-3-thienyl)-1H-pyrazol-4-yl)allylidene]-4,5-dihydro-5-oxo-1-(tetrahydro-3-thienyl)-1H-pyrazole-3-carboxylic acid S,S,S',S'-tetraoxideRefChem:512949262-220-560404-77-5DTXSID30975813JUWGXBPEPFJOSG-UHFFFAOYSA-N4-{3-[3-Carboxy-1-(1,1-dioxo-1lambda~6~-thiolan-3-yl)-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]prop-1-en-1-yl}-1-(1,1-dioxo-1lambda~6~-thiolan-3-yl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acidOEH 36794-(3-(3-Carboxy-5-hydroxy-1-(tetrahydro-3-thienyl)-1H-pyrazol-4-yl)allyliden)-4,5-dihydro-5-oxo-1-(tetrahydro-3-thienyl)4-[3-(3-Carboxy-5-hydroxy-1-(tetrahydro-3-thienyl)-1H-pyrazol-4-yl)-allyliden]-4,5-dihydro-5-oxo-1-(tetrahydro-3-thienyl)-1H-pyrazol-3-carbonsure S,S,S′,S′-tetraoxid
이름 더 보기
4-(3-(3-Carboxy-5-hydroxy-1-(tetrahydro-3-thienyl)-1H-pyrazolo-4-yl)allylide)-4,5-dihydro-5-oxo-1-(tetrahydro-3-thienyl)-1H-pyrazolo-3-carboxylic acid-S,S,S',S'-tetroxide1H-Pyrazole-3-carboxylic acid, 4-[3-[3-carboxy-1,5-dihydro-5-oxo-1-(tetrahydro-1,1-dioxido-3-thienyl)-4H-pyrazol-4-ylidene]-1-propen-1-yl]-5-hydroxy-1-(tetrahydro-1,1-dioxido-3-thienyl)-4-[3-[3-Carboxy-5-hydroxy-1-[(tetrahydrothiophene 1,1-dioxide)-3-yl]-1H-pyrazol-4-yl]-2-propenylidene]-4,5-dihydro-5-oxo-1-[(tetrahydrothiophene 1,1-dioxide)-3-yl]-1H-pyrazole-3-carboxylic acid
데이터베이스 식별자
- CAS
60404-77-5- PubChem CID
- 108452
- DTXSID
DTXSID30975813- EC Number
- 262-220-5
물성
구조 계산 물성
- XLogP
- -1
- 극성 표면적
- 225 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 1,360
물리화학적 성질
- 끓는 점
- 1000.4 · 1000.4±75.0 °C(Predicted)
- 밀도
- 1.89 · 1.89±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -4.25 · -4.25±0.20(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS ClassificationNot Classified
유해성 정보
Hazard Classes and CategoriesNot Classified
화학 및 산업
공급사1 곳
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