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1240725-37-4 | 1H-Tetrazole, 5-[[2-(1,3-benzodioxol-5-yl)ethyl]sulfonyl]-1-phenyl-
CAS No: 1240725-37-4 Catalog No: AG000LJA MDL No:
Product Description
Catalog Number:
AG000LJA
Chemical Name:
1H-Tetrazole, 5-[[2-(1,3-benzodioxol-5-yl)ethyl]sulfonyl]-1-phenyl-
CAS Number:
1240725-37-4
Molecular Formula:
C16H14N4O4S
Molecular Weight:
358.3718
IUPAC Name:
5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole
InChI:
InChI=1S/C16H14N4O4S/c21-25(22,9-8-12-6-7-14-15(10-12)24-11-23-14)16-17-18-19-20(16)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2
InChI Key:
VHEQMLBYQXDAOK-UHFFFAOYSA-N
SMILES:
O=S(=O)(c1nnnn1c1ccccc1)CCc1ccc2c(c1)OCO2
Properties
Complexity:
549
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.074g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
358.372g/mol
Monoisotopic Mass:
358.074g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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