Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: Modafinil carboxylate sulfone, 101094-05-7, Nsc114215, Nsc-114215, (benzhydrylsulfonyl)acetic acid, Modafinil acid sulfone
Molecular Formula
C15H14O4S
Molecular Weight
290.3  g/mol
InChI Key
XTXZDQKYJIHOMB-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-benzhydrylsulfonylacetic acid
2.1.2 InChI
InChI=1S/C15H14O4S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
2.1.3 InChI Key
XTXZDQKYJIHOMB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)(=O)CC(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Modafinil Carboxylate Sulfone

2. 101094-05-7

3. Nsc114215

4. Nsc-114215

5. (benzhydrylsulfonyl)acetic Acid

6. Modafinil Acid Sulfone

7. Ncistruc1_000648

8. Ncistruc2_000925

9. Schembl3910710

10. Chembl1529857

11. (diphenylmethylsulfonyl)acetic Acid

12. Zinc1704441

13. Ccg-37708

14. Ncgc00014138

15. Nci114215

16. Akos004118339

17. Ncgc00014138-02

18. Ncgc00097247-01

19. Nci60_000314

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 290.3 g/mol
Molecular Formula C15H14O4S
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass290.06128010 g/mol
Monoisotopic Mass290.06128010 g/mol
Topological Polar Surface Area79.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity394
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1