기본 정보
- CAS
66104-59-4- 표준 SMILES
Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1N=Nc1ccccc1C(=O)O- InChIKey
AVESNVDAKVOEES-UHFFFAOYSA-N- 분자식
- C17H12Cl2N4O6S
- 평균 분자량
- 471.3 g/mol
- 단동위원소 질량
- 469.9854607
이름 및 식별자
- 우선 이름
- 2-(2-(1-(2,5-Dichloro-4-sulfophenyl)-2,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)benzoic acid
- IUPAC
- 2-[[2-(2,5-dichloro-4-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
이름 및 동의어
66104-59-42-(2-(1-(2,5-Dichloro-4-sulfophenyl)-2,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)benzoic acid2-[2-[1-(2,5-Dichloro-4-sulfophenyl)-2,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acidRefChem:250276Benzoic acid, 2-((1-(2,5-dichloro-4-sulfophenyl)-2,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-Benzoic acid, 2-[[1-(2,5-dichloro-4-sulfophenyl)-2,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-DTXSID9070402AVESNVDAKVOEES-UHFFFAOYSA-NBenzoic acid, 2-(2-(1-(2,5-dichloro-4-sulfophenyl)-2,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)-2-{[2-(2,5-Dichloro-4-sulfophenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]diazenyl}benzoic acid
데이터베이스 식별자
- CAS
66104-59-4- PubChem CID
- 105278
- DTXSID
DTXSID9070402- Nikkaji
- J453.352F
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 157 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 874
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 2-[2-[1-(2,5-dichloro-4-sulfophenyl)-2,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-: INACTIVE
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