3-Phenylpropyl 4-Methylbenzenesulfonate - CAS 3742-75-4
Catalog: |
BB072690 |
Product Name: |
3-Phenylpropyl 4-Methylbenzenesulfonate |
CAS: |
3742-75-4 |
Synonyms: |
3-PHENYLPROPYL 4-METHYLBENZENESULFONATE; 3-phenylpropyl p-toluenesulfonate; phenylpropyl p-toluenesulfonate; p-Toluenesulfonic acid hydrocinnamyl ester |
IUPAC Name: | 3-phenylpropyl 4-methylbenzenesulfonate |
Molecular Weight: | 290.38 |
Molecular Formula: | C16H18O3S |
Canonical SMILES: | CC1=CC=C(C=C1)S(=O)(=O)OCCCC2=CC=CC=C2 |
InChI: | InChI=1S/C16H18O3S/c1-14-9-11-16(12-10-14)20(17,18)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3 |
InChI Key: | PNTNYXPTUOOGOK-UHFFFAOYSA-N |
Complexity: | 358 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 290.09766561 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 290.09766561 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 51.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.8 |
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