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13295-53-9 | Cyclobutanemethanol, 1-(4-methylbenzenesulfonate)
CAS No: 13295-53-9 Catalog No: AG0011FH MDL No:
Product Description
Catalog Number:
AG0011FH
Chemical Name:
Cyclobutanemethanol, 1-(4-methylbenzenesulfonate)
CAS Number:
13295-53-9
Molecular Formula:
C12H18O4S
Molecular Weight:
258.3339
IUPAC Name:
cyclobutylmethyl 4-methylbenzenesulfonate
InChI:
InChI=1S/C12H16O3S/c1-10-5-7-12(8-6-10)16(13,14)15-9-11-3-2-4-11/h5-8,11H,2-4,9H2,1H3
InChI Key:
RNIHFEJHABJCID-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.OCC1CCC1
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.082g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
240.317g/mol
Monoisotopic Mass:
240.082g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
51.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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