LS2265 50mg

CAT: 0628-A20819-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A20819-50Size:50 mg

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

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CAS Number

72678-30-9

Chemical Information

Ethanesulfonic acid, 2-((2-(4-(4-chlorobenzoyl)phenoxy)-2-methyl-1-oxopropyl)amino)-

CAS Number	72678-30-9
PubChem CID	155915
IUPAC Name	2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethanesulfonic acid
Molecular Formula	C19H20ClNO6S
Molecular Weight	425.9
XLogP	2.7
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	28
Formal Charge	0
Complexity	644

SMILES

CC(C)(C(=O)NCCS(=O)(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C19H20ClNO6S/c1-19(2,18(23)21-11-12-28(24,25)26)27-16-9-5-14(6-10-16)17(22)13-3-7-15(20)8-4-13/h3-10H,11-12H2,1-2H3,(H,21,23)(H,24,25,26)

InChIKey

IYNIXDBLAVOMAW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 72678-30-9

CID: 155915

Formula: C19H20ClNO6S

MW: 425.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	425.9
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	425.0699862
Monoisotopic Mass	425.0699862
Topological Polar Surface Area	118 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	644
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

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