2-(Phenylsulfonyl)-1,3-cycloheptadiene - CAS 118160-44-4

Catalog:	BB004061
Product Name:	2-(Phenylsulfonyl)-1,3-cycloheptadiene
CAS:	118160-44-4
Synonyms:	2-(benzenesulfonyl)cyclohepta-1,3-diene

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Computed Properties

IUPAC Name:	2-(benzenesulfonyl)cyclohepta-1,3-diene
Description:	2-(Phenylsulfonyl)-1,3-cycloheptadiene (CAS# 118160-44-4 ) is a useful research chemical.
Molecular Weight:	234.31
Molecular Formula:	C13H14O2S
Canonical SMILES:	C1CC=CC(=CC1)S(=O)(=O)C2=CC=CC=C2
InChI:	InChI=1S/C13H14O2S/c14-16(15,13-10-6-3-7-11-13)12-8-4-1-2-5-9-12/h3-4,6-11H,1-2,5H2
InChI Key:	JBFCGKYPRPLNFA-UHFFFAOYSA-N
Melting Point:	60-64 °C(lit.)
Purity:	95 %
MDL:	MFCD05664229
LogP:	4.16510

Publication Number	Title	Priority Date
US-2017217996-A1	Large-scale diastereoselective syntheses of cycloheptadienylsulfones and stereotetrads	20141007
US-2016015838-A1	Vinylsulfone-based 18F-labeling Compositions and Methods and Uses Thereof	20130308
WO-2014138720-A1	Vinylsulfone-based 18f-labeling compositions and methods and uses thereof	20130308
US-7501535-B2	Chemical synthons and intermediates	20020913

PMID	Publication Date	Title	Journal
11777460	20020111	Economical and environmentally friendly syntheses of 2-(phenylsulfonyl)-1,3-cyclohexadiene and 2-(phenylsulfonyl)-1,3-cycloheptadiene	The Journal of organic chemistry

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Complexity:	379
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.07145086
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	234.07145086
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2