Ethyl 2-Nitrobenzenesulfonate

CAT: 1299-RG-A263125-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-A263125-01Size:10 mg

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CAS Number

82617-80-9

Synonyms

Ethyl 2-nitrobenzenesulfonate

Molecular Formula

C8H9NO5S

Molecular Weight

231.22

Product Name Synonym

Ethyl 2-nitrobenzenesulfonate

Chemical Information

Ethyl 2-nitrobenzenesulfonate

CAS Number	82617-80-9
PubChem CID	19702385
IUPAC Name	ethyl 2-nitrobenzenesulfonate
Molecular Formula	C8H9NO5S
Molecular Weight	231.23
XLogP	1.4
Topological Polar Surface Area	97.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	315

SMILES

CCOS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]

InChI

InChI=1S/C8H9NO5S/c1-2-14-15(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3

InChIKey

XSMPTAFRHKDINV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 82617-80-9

CID: 19702385

Formula: C8H9NO5S

MW: 231.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	231.23
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	231.02014356
Monoisotopic Mass	231.02014356
Topological Polar Surface Area	97.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	315
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
RG-A261908-01	Ethyl 4-Nitrobenzenesulfonate
RG-E140661-01	Ethyl 3-nitrobenzenesulfonate
RG-M082501-01	Methyl 2-Nitrobenzenesulfonate
RG-A263126-01	Isopropyl 2-Nitrobenzenesulfonate
RG-A262694-01	Methyl 4-Nitrobenzenesulfonate
RG-E140660-01	Methyl 3-nitrobenzenesulfonate
RG-P022599-01	Isopropyl 3-Nitrobenzenesulfonate
RG-A262695-01	N-Butyl 4-Nitrobenzenesulfonate
RG-E141554-01	Tert butyl meta nitrobenzenesulfonate
RG-A262079-01	Ethyl 2,2-Difluoropentanoate

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