L002

CAT: 0127-BUP05707-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05707-04Size:25 mg

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CAS Number

321695-57-2

Purity

=95%

Smiles

COc1ccc(cc1)S(=O)(=O)ON=C1C=C(C)C(=O)C(C)=C1

Chemical Information

[(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate

CAS Number	321695-57-2
PubChem CID	2221149
IUPAC Name	[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate
Molecular Formula	C15H15NO5S
Molecular Weight	321.3
XLogP	2.5
Topological Polar Surface Area	90.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	607

SMILES

CC1=CC(=NOS(=O)(=O)C2=CC=C(C=C2)OC)C=C(C1=O)C

InChI

InChI=1S/C15H15NO5S/c1-10-8-12(9-11(2)15(10)17)16-21-22(18,19)14-6-4-13(20-3)5-7-14/h4-9H,1-3H3

InChIKey

VEWFTYOFWIXCIO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 321695-57-2

CID: 2221149

Formula: C15H15NO5S

MW: 321.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	321.3
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	321.06709375
Monoisotopic Mass	321.06709375
Topological Polar Surface Area	90.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	607
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