Rotigotine Impurity 13

CAT: 1596-AR-R11546-02Size: 25 UnitsDry Ice: NoHazardous: No

1 / 1

CAT#:1596-AR-R11546-02Size:25 Units

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

111955-48-7

Molecular Formula

C18H14O8

Molecular Weight

358.30

API Name

Rotigotine

Chemical Information

(2R,3S)-2,3-bis(benzoyloxy)succinic acid

CAS Number	111955-48-7
PubChem CID	1550215
IUPAC Name	(2R,3S)-2,3-dibenzoyloxybutanedioic acid
Molecular Formula	C18H14O8
Molecular Weight	358.3
XLogP	2.6
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Heavy Atom Count	26
Formal Charge	0
Complexity	483

SMILES

C1=CC=C(C=C1)C(=O)O[C@H]([C@@H](C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14+

InChIKey

YONLFQNRGZXBBF-OKILXGFUSA-N

Chemical Structure

2D Structure

CAS: 111955-48-7

CID: 1550215

Formula: C18H14O8

MW: 358.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	358.3
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	358.06886740
Monoisotopic Mass	358.06886740
Topological Polar Surface Area	127 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	483
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
Compound Is Canonicalized	Yes