CAS 915095-89-5

1 2D Structure

CAS 915095-89-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane

2.1.2 InChI

InChI=1S/C17H16BrClO2/c18-14-3-6-17(19)13(10-14)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1

2.1.3 InChI Key

HUNLNKBDQXGMAP-INIZCTEOSA-N

2.1.4 Canonical SMILES

C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)Br)Cl

2.1.5 Isomeric SMILES

C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)Br)Cl

2.2 Other Identifiers

2.2.1 UNII

4WR8P4HZ8G

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 915095-89-5

2. (3s)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]tetrahydro-furan

3. (3s)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane

4. 4wr8p4hz8g

5. (s)-3-(4-(5-bromo-2-chlorobenzyl)phenoxy) Tetrahydrofuran

6. Furan, 3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]tetrahydro-, (3s)-

7. Furan, 3-(4-((5-bromo-2-chlorophenyl)methyl)phenoxy)tetrahydro-, (3s)-

8. (3s)-3-{4-[(5-bromo-2-chlorophenyl)methyl]phenoxy}oxolane

9. Mfcd27920793

10. Unii-4wr8p4hz8g

11. Schembl2638119

12. Amy16484

13. Bcp11193

14. Zinc34775526

15. Akos022186156

16. Ds-7819

17. Ac-26974

18. Cs-0015036

19. (3s)-3-(4-((5-bromo-2-chlorophenyl)methyl)phenoxy)tetrahydrofuran

2.4 Create Date

2007-02-21

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₆BrClO₂
Molecular Weight	367.7 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	366.00222 g/mol
Monoisotopic Mass	366.00222 g/mol
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	320
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 915095-89-5

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