2-(3-(3-(1,5-Dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)-5,5-dimethyl-1-cyclohexen-1-yl)-2-propen-1-ylidene)-3(2H)-benzoxazolepropanesulfonic acid
기본 정보
- CAS
63059-65-4- 표준 SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1=C1C=C(C=CC=C2Oc3ccccc3N2CCCS(=O)(=O)O)CC(C)(C)C1- InChIKey
JEBBXXFVVHQLAN-UHFFFAOYSA-N- 분자식
- C31H33N3O8S2
- 평균 분자량
- 639.7 g/mol
- 단동위원소 질량
- 639.17090737
이름 및 식별자
- 우선 이름
- 2-(3-(3-(1,5-Dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)-5,5-dimethyl-1-cyclohexen-1-yl)-2-propen-1-ylidene)-3(2H)-benzoxazolepropanesulfonic acid
- IUPAC
- 4-[4-[5,5-dimethyl-3-[3-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]cyclohex-2-en-1-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
이름 및 동의어
63059-65-4RefChem:2513312-(3-(3-(1,5-Dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)-5,5-dimethyl-1-cyclohexen-1-yl)-2-propen-1-ylidene)-3(2H)-benzoxazolepropanesulfonic acid2-[3-[3-[1,5-Dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-5,5-dimethyl-1-cyclohexen-1-yl]-2-propen-1-ylidene]-3(2H)-benzoxazolepropanesulfonic acid
데이터베이스 식별자
- CAS
63059-65-4- PubChem CID
- 112550
- DTXSID
DTXSID1069663- EC Number
- 263-832-5
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 171 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 1,500
화학 및 산업
용도 및 제조
General Manufacturing Information3(2H)-Benzoxazolepropanesulfonic acid, 2-[3-[3-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-5,5-dimethyl-1-cyclohexen-1-yl]-2-propen-1-ylidene]-: INACTIVE
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