JW8

{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid

Created:	2016-09-28
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	6

2D diagram of JW8

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Chemical Component Summary
Name	{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid
Systematic Name (OpenEye OEToolkits)	[4-(azetidin-1-ylsulfonyl)phenyl]boronic acid
Formula	C₉ H₁₂ B N O₄ S
Molecular Weight	241.072
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(B(O)O)cc1)S(=O)(N2CCC2)=O
SMILES	CACTVS	3.385	OB(O)c1ccc(cc1)[S](=O)(=O)N2CCC2
SMILES	OpenEye OEToolkits	2.0.6	B(c1ccc(cc1)S(=O)(=O)N2CCC2)(O)O
Canonical SMILES	CACTVS	3.385	OB(O)c1ccc(cc1)[S](=O)(=O)N2CCC2
Canonical SMILES	OpenEye OEToolkits	2.0.6	B(c1ccc(cc1)S(=O)(=O)N2CCC2)(O)O
InChI	InChI	1.03	InChI=1S/C9H12BNO4S/c12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h2-5,12-13H,1,6-7H2
InChIKey	InChI	1.03	IOGLONDWRZETTA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	44886919

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