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Benzobicyclon

CAT: 0607-BA7827-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7827-100Size:100 mg
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CAS Number
156963-66-5
Form
A solid
Molecular Formula
C22H19ClO4S2
Molecular Weight
446.97
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Benzobicyclon

3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one is a carbobicyclic compound that is bicyclo[3.2.1]oct-3-en-2-one which is substituted at positions 3 and 4 by 2-chloro-4-(methylsulfonyl)benzoyl and phenylthio groups, respectively. It is an organic sulfide, a sulfone, a carbobicyclic compound, a cyclic ketone, an aromatic ketone and a member of monochlorobenzenes.

CAS Number156963-66-5
PubChem CID11236201
IUPAC Name3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
Molecular FormulaC22H19ClO4S2
Molecular Weight447.0
XLogP4.4
Topological Polar Surface Area102
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity807
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl
InChI
InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3
InChIKey
VIXCLRUCUMWJFF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzobicyclon
CAS: 156963-66-5
CID: 11236201
Formula: C22H19ClO4S2
MW: 447.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.0
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass446.0413291
Monoisotopic Mass446.0413291
Topological Polar Surface Area102 Ų
Heavy Atom Count29
Formal Charge0
Complexity807
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5754595Benzobicyclon
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