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92613-07-5 | Benzo[b]thiophene-2-carboperoxoic acid, 1,1-dimethylethyl ester
CAS No: 92613-07-5 Catalog No: AG006G22 MDL No:
Product Description
Catalog Number:
AG006G22
Chemical Name:
Benzo[b]thiophene-2-carboperoxoic acid, 1,1-dimethylethyl ester
CAS Number:
92613-07-5
Molecular Formula:
C13H14O3S
Molecular Weight:
250.3135
IUPAC Name:
tert-butyl 1-benzothiophene-2-carboperoxoate
InChI:
InChI=1S/C13H14O3S/c1-13(2,3)16-15-12(14)11-8-9-6-4-5-7-10(9)17-11/h4-8H,1-3H3
InChI Key:
FGBKBLMQSVRGGF-UHFFFAOYSA-N
SMILES:
O=C(c1cc2c(s1)cccc2)OOC(C)(C)C
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.066g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.312g/mol
Monoisotopic Mass:
250.066g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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