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1707358-42-6 | 4-Benzyl-1,1-dioxo-1lambda(6)-thiane-4-carboxylic acid
CAS No: 1707358-42-6 Catalog No: AG01F82E MDL No:
Product Description
Catalog Number:
AG01F82E
Chemical Name:
4-Benzyl-1,1-dioxo-1lambda(6)-thiane-4-carboxylic acid
CAS Number:
1707358-42-6
Molecular Formula:
C13H16O4S
Molecular Weight:
268.3287
IUPAC Name:
4-benzyl-1,1-dioxothiane-4-carboxylic acid
InChI:
InChI=1S/C13H16O4S/c14-12(15)13(6-8-18(16,17)9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15)
InChI Key:
BQRJCFROFLYWPA-UHFFFAOYSA-N
SMILES:
OC(=O)C1(CCS(=O)(=O)CC1)Cc1ccccc1
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.077g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
268.327g/mol
Monoisotopic Mass:
268.077g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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