Wu-5

CAT: 0127-BUP05537-06Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05537-06Size:200 mg

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CAS Number

2630378-05-9

Purity

=98%

Smiles

O=C(C1=CC=C(C=C1)OC2=C([N+]([O-])=O)C=C(C(OCC)=O)S2)OC

Chemical Information

Ethyl 5-(4-(methoxycarbonyl)phenoxy)-4-nitrothiophene-2-carboxylate

CAS Number	2630378-05-9
PubChem CID	162677550
IUPAC Name	ethyl 5-(4-methoxycarbonylphenoxy)-4-nitrothiophene-2-carboxylate
Molecular Formula	C15H13NO7S
Molecular Weight	351.3
XLogP	3.7
Topological Polar Surface Area	136
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	24
Formal Charge	0
Complexity	473

SMILES

CCOC(=O)C1=CC(=C(S1)OC2=CC=C(C=C2)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C15H13NO7S/c1-3-22-14(18)12-8-11(16(19)20)15(24-12)23-10-6-4-9(5-7-10)13(17)21-2/h4-8H,3H2,1-2H3

InChIKey

ZOBORTAJZNJCLJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2630378-05-9

CID: 162677550

Formula: C15H13NO7S

MW: 351.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	351.3
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	351.04127293
Monoisotopic Mass	351.04127293
Topological Polar Surface Area	136 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	473
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

Catalog	Name
PC7318-01	5,5,5-Trifluoropentanonitrile
OR1058406-01	5,5',5'',5'''-Methanetetrayltetrakis (2-hydroxybenzaldehyde)
PC4455-01	5,5,5-Trifluoropentanoic acid
PC408108	Ethyl 5,5,5-trifluoropentanoate
OR1039438-01	5,5'-Carbonyldiisophthalicacid
OR1005246	5,5'-Bipyrimidine
OR17888	5,5-Dimethylhydantoin
OR1011759-01	5,5-Diphenylhydantoin
OR900845	5,5'-Dimethyldipyrromethane
PC7813-01	5,5,5-Trifluoro-DL-norvaline