CAS-149809-43-8

1 2D Structure

CAS-149809-43-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate

2.1.2 InChI

InChI=1S/C21H21F2N3O4S/c1-15-2-5-18(6-3-15)31(27,28)30-11-16-9-21(29-10-16,12-26-14-24-13-25-26)19-7-4-17(22)8-20(19)23/h2-8,13-14,16H,9-12H2,1H3

2.1.3 InChI Key

DFWVLCJRFGIRAK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(OC2)(CN3C=NC=N3)C4=C(C=C(C=C4)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 149809-43-8

2. (5r-cis)-toluene-4-sulfonic Acid 5-(2,4-difluorophenyl)-5-(1h-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethyl Ester

3. Schembl3961921

4. Am84456

5. Ft-0675279

6. Posaconazole Diastereoisomer Related Compound 5

7. (5r-cis)-toluene-4-sulfonicacid5-(2,4-difluorophenyl)-5-(1h-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethylester

2.3 Create Date

2014-03-11

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁F₂N₃O₄S
Molecular Weight	449.5 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	449.12208366 g/mol
Monoisotopic Mass	449.12208366 g/mol
Topological Polar Surface Area	91.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	701
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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