기본 정보
- CAS
68957-71-1- 표준 SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2C)C(=O)C1N=Nc1cc(S(=O)(=O)O)ccc1C(=O)O- InChIKey
IWRNXXGBYMSDNZ-UHFFFAOYSA-N- 분자식
- C18H16N4O9S2
- 평균 분자량
- 496.5 g/mol
- 단동위원소 질량
- 496.03587045
이름 및 식별자
- 우선 이름
- Benzoic acid, 2-(2-(4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl)diazenyl)-4-sulfo-
- IUPAC
- 2-[[3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfobenzoic acid
이름 및 동의어
DTXSID10887607Benzoic acid, 2-(2-(4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl)diazenyl)-4-sulfo-Benzoic acid, 2-[2-[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-4-sulfo-RefChem:199772DTXCID70102689668957-71-1Benzoic acid, 2-((4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl)azo)-4-sulfo-Benzoic acid, 2-[[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl]azo]-4-sulfo-UNII-83Y199VAOL2-((4,5-Dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl)azo)-4-sulfobenzoic acidIWRNXXGBYMSDNZ-UHFFFAOYSA-N2-[[3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfobenzoic acid
이름 더 보기
2-{[3-Methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}-4-sulfobenzoic acid
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 220 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 1,060
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 2-[2-[4,5-dihydro-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-4-sulfo-: ACTIVE
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