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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 137309-88-7, 2-(2-methoxyphenoxy)ethyl-4-methylbenzensulfonate, 2-(2-methoxyphenoxy)ethyl 4-methylbenzenesulfonate, Guaiacol ethyltosylate ether, 1631416b52, Ethanol, 2-(2-methoxyphenoxy)-, 1-(4-methylbenzenesulfonate)

Molecular Formula

C₁₆H₁₈O₅S

Molecular Weight

322.4 g/mol

InChI Key

JJYACKVCWURYDT-UHFFFAOYSA-N

FDA UNII

1631416B52

1 2D Structure

137309-88-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-methoxyphenoxy)ethyl 4-methylbenzenesulfonate

2.1.2 InChI

InChI=1S/C16H18O5S/c1-13-7-9-14(10-8-13)22(17,18)21-12-11-20-16-6-4-3-5-15(16)19-2/h3-10H,11-12H2,1-2H3

2.1.3 InChI Key

JJYACKVCWURYDT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC=CC=C2OC

2.2 Other Identifiers

2.2.1 UNII

1631416B52

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 137309-88-7

2. 2-(2-methoxyphenoxy)ethyl-4-methylbenzensulfonate

3. 2-(2-methoxyphenoxy)ethyl 4-methylbenzenesulfonate

4. Guaiacol Ethyltosylate Ether

5. 1631416b52

6. Ethanol, 2-(2-methoxyphenoxy)-, 1-(4-methylbenzenesulfonate)

7. Schembl9369968

8. Dtxsid101184959

9. Unii-1631416b52

10. Zinc26893932

11. Db-042388

12. Ft-0643265

13. 1-tosyloxy-2-(2-methoxyphenoxy)ethane

14. 309m887

15. Q27251766

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈O₅S
Molecular Weight	322.4 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	322.08749484 g/mol
Monoisotopic Mass	322.08749484 g/mol
Topological Polar Surface Area	70.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	409
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1