1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl acetate

2.1.2 InChI

InChI=1S/C20H21FO5S/c1-14-6-8-19(9-7-14)27(23,24)26-13-20(11-17(20)12-25-15(2)22)16-4-3-5-18(21)10-16/h3-10,17H,11-13H2,1-2H3/t17-,20+/m0/s1

2.1.3 InChI Key

SKZOOQSXAWLLOW-FXAWDEMLSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl15213356

2. 1450904-92-3

3. Skzooqsxawllow-fxawdemlsa-n

4. [(1r,2s)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl Acetate

5. [(1r,2s)-2-(3-fluorophenyl)-2-{[(4-methylbenzenesulfonyl)oxy]methyl}cyclopropyl]methyl Acetate

2.3 Create Date

2013-09-23

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₁FO₅S
Molecular Weight	392.4 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	78.1
Heavy Atom Count	27
Formal Charge	0
Complexity	623
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1450904-92-3