Name: Name:2-(4-nitrobenzenesulfinyl)acetic acid
Brand: Angene
SKU: AG019X5H
Rating: 90 (10 reviews)

2-(4-nitrobenzenesulfinyl)acetic acid

CAS No.:

3406-71-1

Catalog Number:

AG019X5H

Molecular Formula:

C8H7NO5S

Molecular Weight:

229.2099

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Product Description

Catalog Number:

AG019X5H

Chemical Name:

2-(4-nitrobenzenesulfinyl)acetic acid

CAS Number:

3406-71-1

Molecular Formula:

C8H7NO5S

Molecular Weight:

229.2099

MDL Number:

MFCD13196003

IUPAC Name:

2-(4-nitrophenyl)sulfinylacetic acid

InChI:

InChI=1S/C8H7NO5S/c10-8(11)5-15(14)7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)

InChI Key:

QPJSCXVOHBMWNG-UHFFFAOYSA-N

SMILES:

OC(=O)CS(=O)c1ccc(cc1)[N+](=O)[O-]

Properties

Complexity:

279

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

229.004g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

229.206g/mol

Monoisotopic Mass:

229.004g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

119A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.6

Literature

Title	Journal
(4-nitrophenylsulfinyl)acetic acid, a three-dimensional hydrogen-bonded framework built from a combination of two-centre O-H...O and C-H...O hydrogen bonds and a three-centre C-H...(O)2 hydrogen bond.	Acta crystallographica. Section C, Crystal structure communications 20030301