5-Nitrobenzothiophene 1,1-Dioxide - CAS 90049-81-3

Catalog:	BB039745
Product Name:	5-Nitrobenzothiophene 1,1-Dioxide
CAS:	90049-81-3
Synonyms:	5-nitro-1-benzothiophene 1,1-dioxide; 5-nitro-1-benzothiophene 1,1-dioxide

Technical Data

Patents

Computed Properties

IUPAC Name:	5-nitro-1-benzothiophene 1,1-dioxide
Description:	5-Nitrobenzothiophene 1,1-Dioxide (CAS# 90049-81-3 ) is a useful research chemical.
Molecular Weight:	211.19
Molecular Formula:	C8H5NO4S
Canonical SMILES:	C1=CC2=C(C=CS2(=O)=O)C=C1[N+](=O)[O-]
InChI:	InChI=1S/C8H5NO4S/c10-9(11)7-1-2-8-6(5-7)3-4-14(8,12)13/h1-5H
InChI Key:	DBSOUBWMAOIBPM-UHFFFAOYSA-N
LogP:	2.95680

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Complexity:	375
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	210.99392881
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	210.99392881
Rotatable Bond Count:	0
Topological Polar Surface Area:	88.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7