Doxofylline Impurity 24

CAT: 1299-RM-D190650-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D190650-02Size:25 mg

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

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CAS Number

7460-82-4

Synonyms

Oxybis (ethane-2,1-diyl) bis (4-methylbenzenesulfonate)

Molecular Formula

C18H22O7S2

Molecular Weight

414.49

Target Alternative Name

Doxofylline

Product Name Synonym

Oxybis (ethane-2,1-diyl) bis (4-methylbenzenesulfonate)

Chemical Information

Diethylene glycol ditosylate

CAS Number	7460-82-4
PubChem CID	316659
IUPAC Name	2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
Molecular Formula	C18H22O7S2
Molecular Weight	414.5
XLogP	2.8
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Heavy Atom Count	27
Formal Charge	0
Complexity	562

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOS(=O)(=O)C2=CC=C(C=C2)C

InChI

InChI=1S/C18H22O7S2/c1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3

InChIKey

VYVPNTJBGPQTFA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 7460-82-4

CID: 316659

Formula: C18H22O7S2

MW: 414.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	414.5
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	414.08069538
Monoisotopic Mass	414.08069538
Topological Polar Surface Area	113 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	562
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes