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79894-53-4 | Benzene, [[(1,1-dimethylethoxy)ethynyl]sulfonyl]-
CAS No: 79894-53-4 Catalog No: AG005FA1 MDL No:
Product Description
Catalog Number:
AG005FA1
Chemical Name:
Benzene, [[(1,1-dimethylethoxy)ethynyl]sulfonyl]-
CAS Number:
79894-53-4
Molecular Formula:
C12H14O3S
Molecular Weight:
238.3028
IUPAC Name:
2-[(2-methylpropan-2-yl)oxy]ethynylsulfonylbenzene
InChI:
InChI=1S/C12H14O3S/c1-12(2,3)15-9-10-16(13,14)11-7-5-4-6-8-11/h4-8H,1-3H3
InChI Key:
JAQYLZVXBJQDSI-UHFFFAOYSA-N
SMILES:
CC(OC#CS(=O)(=O)c1ccccc1)(C)C
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.066g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
238.301g/mol
Monoisotopic Mass:
238.066g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
51.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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