CAS 101094-05-7

1 2D Structure

CAS 101094-05-7

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 Formula	C₁₅H₁₄O₄S
Molecular Weight	290.3 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	290.06128010 g/mol
Monoisotopic Mass	290.06128010 g/mol
Topological Polar Surface Area	79.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	394
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

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