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139628-16-3 | 4H-4a,7-Methanooxazirino[3,2-i][2,1]benzisothiazole, 8,8-dichlorotetrahydro-9,9-dimethyl-, 3,3-dioxide, (4aR,7R,8aS)-
CAS No: 139628-16-3 Catalog No: AG001BET MDL No:
Product Description
Catalog Number:
AG001BET
Chemical Name:
4H-4a,7-Methanooxazirino[3,2-i][2,1]benzisothiazole, 8,8-dichlorotetrahydro-9,9-dimethyl-, 3,3-dioxide, (4aR,7R,8aS)-
CAS Number:
139628-16-3
Molecular Formula:
C10H13Cl2NO3S
Molecular Weight:
298.1861
IUPAC Name:
(1R,6S,8R)-7,7-dichloro-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide
InChI:
InChI=1S/C10H13Cl2NO3S/c1-7(2)6-3-4-8(7)5-17(14,15)13-10(8,16-13)9(6,11)12/h6H,3-5H2,1-2H3/t6-,8-,10+,13?/m1/s1
InChI Key:
HAMBQYFZDBYWHU-VYBWYVTGSA-N
SMILES:
O=S1(=O)C[C@]23[C@@]4(N1O4)C([C@@H](C3(C)C)CC2)(Cl)Cl
Properties
Complexity:
540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
296.999g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
298.178g/mol
Monoisotopic Mass:
296.999g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
58.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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