2-Methyl-3-nitrophenethyl 4-methylbenzenesulfonate - CAS 915376-88-4
Catalog: |
BB059088 |
Product Name: |
2-Methyl-3-nitrophenethyl 4-methylbenzenesulfonate |
CAS: |
915376-88-4 |
Synonyms: |
2-Methyl-3-nitrophenyl Ethyl p-Toluene Sulphonate |
IUPAC Name: | 2-(2-methyl-3-nitrophenyl)ethyl 4-methylbenzenesulfonate |
Description: | 2-Methyl-3-nitrophenethyl 4-methylbenzenesulfonate is used as a reagent in the preparation of ropinirole. |
Molecular Weight: | 335.37 |
Molecular Formula: | C16H17NO5S |
Canonical SMILES: | CC1=CC=C(C=C1)S(=O)(=O)OCCC2=C(C(=CC=C2)[N+](=O)[O-])C |
InChI: | InChI=1S/C16H17NO5S/c1-12-6-8-15(9-7-12)23(20,21)22-11-10-14-4-3-5-16(13(14)2)17(18)19/h3-9H,10-11H2,1-2H3 |
InChI Key: | IBYANROAZAKRDP-UHFFFAOYSA-N |
References: | Kumar, B. V. S., et al. Indian Pat. Appl. 27 pp. (2009). |
Complexity: | 488 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 335.08274382 |
Formal Charge: | 0 |
Heavy Atom Count: | 23 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 335.08274382 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 97.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.7 |
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