CAS 915095-94-2

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Chemistry

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Also known as: 915095-94-2, (s)-4-iodo-1-chloro-2-(4-tetrahydrofuran-3-yloxy-benzyl)-benzene, (3s)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan, 3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan, (3s)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane, (3s)-3-{4-[(2-chloro-5-iodophenyl)methyl]phenoxy}oxolane

Molecular Formula

C₁₇H₁₆ClIO₂

Molecular Weight

414.7 g/mol

InChI Key

YLUHNGIWRCCQMQ-INIZCTEOSA-N

1 2D Structure

CAS 915095-94-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane

2.1.2 InChI

InChI=1S/C17H16ClIO2/c18-17-6-3-14(19)10-13(17)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

YLUHNGIWRCCQMQ-INIZCTEOSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 915095-94-2

2. (s)-4-iodo-1-chloro-2-(4-tetrahydrofuran-3-yloxy-benzyl)-benzene

3. (3s)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan

4. 3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-furan

5. (3s)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane

6. (3s)-3-{4-[(2-chloro-5-iodophenyl)methyl]phenoxy}oxolane

7. (s)-3-(4-(2-chloro-5-iodobenzyl)phenoxy)-tetrahydrofuran

8. (3s)-3-(4-(2-chloro-5-iodobenzyl)phenoxy)tetrahydrofuran

9. (3s)-3-[4-(2-chloro-5-iodobenzyl)phenoxy]tetrahydrofuran

10. Schembl1647749

11. Dtxsid20893799

12. (s)-3-(4-(2-chlor-5-iod-benzyl)-phenoxy)-tetrahydro-furan

13. Amy16483

14. Bcp11842

15. Mfcd28098707

16. Zinc34775235

17. Akos024462514

18. Ds-9823

19. Cs-0010416

20. P14530

21. A854816

22. (s)-3-[4-(2-chlor-5-iod-benzyl)-phenoxy]tetrahydrofuran

23. (s)-3-(4-(2-chloro-5-iodobenzyl)phenoxy)-tetrahydrofuran;(s)-3-(4-(2-chloro-5-iodobenzyl)phenoxy)tetrahydrofuran

2.3 Create Date

2007-02-21

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₆ClIO₂
Molecular Weight	414.7 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	413.98836 g/mol
Monoisotopic Mass	413.98836 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