Benzoic acid, 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluoro-, methyl ester

HCID 57989692

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1195768-19-4
표준 SMILES: COC(=O)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
InChIKey: COSCWKICERLCEK-UHFFFAOYSA-N
분자식: C14H10F3NO4S
평균 분자량: 345.3 g/mol
단동위원소 질량: 345.02826346

이름 및 식별자

우선 이름: Benzoic acid, 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluoro-, methyl ester
IUPAC: methyl 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoate
영어명: Methyl 3-(2,6-difluorophenylsulfonamido)-2-fluorobenzoate
분자식: C14H10F3NO4S
분자량: 345.29

이름 및 동의어

1195768-19-4Benzoic acid, 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluoro-, methyl esterBenzoic acid, 3-(((2,6-difluorophenyl)sulfonyl)amino)-2-fluoro-, methyl esterRefChem:327112Methyl 3-(2,6-difluorophenylsulfonamido)-2-fluorobenzoateMFCD18447698methyl 3-((2,6-difluorophenyl)sulfonamido)-2-fluorobenzoatemethyl 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoateMethyl 3-{[(2,6-difluoropheyl)sulfonyl]amino}-2-fluorabenzoateMethyl 3-{[(2,6-difluorophenyl)sulfonyl]amino}-2-fluorobenzoateMethyl 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluorobenzoateDABRAFENIB INT

이름 더 보기

Pirtobrutinib intd.3-{[(2,6-difluoropheyl)sulfonyl]amino}-2-fluorabenzoate3-(2,6-difluorophenylsulfonylamideyl)-2-fluoromethyl benzoatemethyl 3-(((2,6-difluorophenyl)sulfonyl)amino)-2-fluorobenzo...

Dalafenib intermediate 3GJG6N9G9GMSCHEMBL1127264SCHEMBL30464235methyl 3-(2,6-difluorobenzenesulfonamido)-2-fluorobenzoateCOSCWKICERLCEK-UHFFFAOYSA-NDTXSID001139020AKOS024463628

데이터베이스 식별자

CAS: 1195768-19-4
PubChem CID: 57989692
DTXSID: DTXSID001139020
UNII: GJG6N9G9GM
EC Number: 812-675-6

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 80.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 5
무거운 원자 수: 23
형식 전하: 0
복잡도: 515

물리화학적 성질

끓는 점: 445.4 · 445.4±55.0 °C(Predicted)
밀도: 1.507 · 1.507±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 6.68 · 6.68±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C14H10F3NO4S/c1-22-14(19)8-4-2-7-11(12(8)17)18-23(20,21)13-9(15)5-3-6-10(13)16/h2-7,18H,1H3
InChIKey: COSCWKICERLCEK-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(NS(C2=C(F)C=CC=C2F)(=O)=O)=C1F