AG000YOR

128947-19-3 | 3H-3a,6-Methano-2,1-benzisothiazole, hexahydro-8,8-dimethyl-1-(1-oxopropyl)-, 2,2-dioxide, (3aR,6S,7aS)-

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CAS Number	128947-19-3
Catalog Number	AG000YOR(AGN-PC-0PIVDS)
Chemical Name	3H-3a,6-Methano-2,1-benzisothiazole, hexahydro-8,8-dimethyl-1-(1-oxopropyl)-, 2,2-dioxide, (3aR,6S,7aS)-
IUPAC Name	1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
InChI	InChI=1S/C13H21NO3S/c1-4-11(15)14-10-7-9-5-6-13(10,12(9,2)3)8-18(14,16)17/h9-10H,4-8H2,1-3H3/t9-,10-,13-/m0/s1
InChI Key	JEMOGQYNLSWGPL-KWBADKCTSA-N
MDL Number	MFCD00269690
Molecular Formula	C13H21NO3S
Molecular Weight	271.3757
SMILES	CCC(N([C@]1([H])[C@@](CC[C@@]2([H])C1)(C2(C)C)C3)S3(=O)=O)=O
Synonyms	128947-19-3, 1-((3aR,6S,7aS)-8,8-Dimethyl-2,2-dioxidohexahydro-1H-3a,6-methanobenzo[c]isothiazol-1-yl)propan-1-one, N-Propionyl-(2S)-bornane-10,2-sultam, 3H-3a,6-Methano-2,1-benzisothiazole, hexahydro-8,8-dimethyl-1-(1-oxopropyl)-, 2,2-dioxide, (3aR,6S,7aS)-, DTXSID70454394, KS-00000C8X, 7301AJ, ZINC39001652, AC-28348, AJ-97328, CJ-19630, AM20120713, (3aR,6S,7aS)-8,8-Dimethyl-1-propanoylhexahydro-3a,6-methano-2lambda~6~-2lambda~6~,1-benzothiazole-2,2(3H)-dione, 1-((3aR,6S,7aS)-8,8-Dimethyl-2,2-dioxidohexahydro-1H-3a,6-methanobenzo[c]isothiazol-1-yl)propan-1-on, 3H-3a,6-Methano-2,1-benzisothiazole,hexahydro-8,8-dimethyl-1-(1-oxopropyl)-, 2,2-dioxide, (3aR,6S,7aS)-, C13H21NO3S, JEMOGQYNLSWGPL-KWBADKCTSA-N, CID11076543, CID 11391656, (N-Propionyl)-(2S)-bornane-10,2-sultam,

Complexity	505
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	271.124g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	271.375g/mol
Monoisotopic Mass	271.124g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	62.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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