KL8

(3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid

Created:	2019-06-04
Last modified:	2024-09-27

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Chemical Details
Formal Charge	-1
Atom Count	39
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	12

2D diagram of KL8

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Chemical Component Summary
Name	(3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(4~{S})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
Formula	C₁₆ H₁₆ B O₅ S
Molecular Weight	331.171
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(C(Cc2cccc(c2O1)C(=O)O)SCc3ccccc3)(O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1cccc2C[C@@H](SCc3ccccc3)[B-](O)(O)Oc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	[B-]1([C@@H](Cc2cccc(c2O1)C(=O)O)SCc3ccccc3)(O)O
InChI	InChI	1.03	InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m1/s1
InChIKey	InChI	1.03	NCOFNSDHLWCKKT-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
PubChem	145998273

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