Empagliflozin Impurity 136

CAT: 1596-AR-E09710-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E09710-01Size:10 Units

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CAS Number

2113708-53-3

Synonyms

(R) -Tetrahydrofuran-3-yl 4-nitrobenzenesulfonate

Molecular Formula

C10H11NO6S

Molecular Weight

273.26

API Name

Empagliflozin

Chemical Information

(3R)-Tetrahydro-3-furanyl 4-nitrobenzenesulfonate

CAS Number	2113708-53-3
PubChem CID	130277784
IUPAC Name	[(3R)-oxolan-3-yl] 4-nitrobenzenesulfonate
Molecular Formula	C10H11NO6S
Molecular Weight	273.26
XLogP	1.1
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	18
Formal Charge	0
Complexity	390

SMILES

C1COC[C@@H]1OS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C10H11NO6S/c12-11(13)8-1-3-10(4-2-8)18(14,15)17-9-5-6-16-7-9/h1-4,9H,5-7H2/t9-/m1/s1

InChIKey

SZWICZZQOYMFKG-SECBINFHSA-N

Chemical Structure

2D Structure

CAS: 2113708-53-3

CID: 130277784

Formula: C10H11NO6S

MW: 273.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	273.26
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	273.03070824
Monoisotopic Mass	273.03070824
Topological Polar Surface Area	107 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	390
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
Compound Is Canonicalized	Yes