Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: 63547-25-1, Modafinil carboxylate methyl ester, Methyl (r)-(benzhydrylsulfinyl)acetate, Methyl [(rs)-(diphenylmethyl)sulfinyl]acetate, Modafinil ep impurity c, Schembl1537276
Molecular Formula
C16H16O3S
Molecular Weight
288.4  g/mol
InChI Key
JFMZFATUMFWKEA-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-benzhydrylsulfinylacetate
2.1.2 InChI
InChI=1S/C16H16O3S/c1-19-15(17)12-20(18)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
2.1.3 InChI Key
JFMZFATUMFWKEA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)CS(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 63547-25-1

2. Modafinil Carboxylate Methyl Ester

3. Methyl (r)-(benzhydrylsulfinyl)acetate

4. Methyl [(rs)-(diphenylmethyl)sulfinyl]acetate

5. Modafinil Ep Impurity C

6. Schembl1537276

7. Dtxsid40434643

8. Methyl (-)-benzhydrylsulfinylacetate

9. Methyl (diphenylmethanesulfinyl)acetate

10. (r)-methyl2-(benzhydrylsulfinyl)acetate

11. Da-33136

12. (benzhydrylsulfinyl)acetic Acid Methyl Ester

13. A917990

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 288.4 g/mol
Molecular Formula C16H16O3S
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass288.08201554 g/mol
Monoisotopic Mass288.08201554 g/mol
Topological Polar Surface Area62.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity313
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1