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Methyl 2-benzhydrylsulfinylacetate

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CHEMISTRY

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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

CAS 63547-25-1

1 2D Structure

CAS 63547-25-1

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 Formula	C₁₆H₁₆O₃S
Molecular Weight	288.4 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	288.08201554 g/mol
Monoisotopic Mass	288.08201554 g/mol
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	313
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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