02S

4-(benzyloxy)benzoic acid

Created:	2011-06-27
Last modified:	2011-06-27

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1 entries where 02S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	12

2D diagram of 02S

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Chemical Component Summary
Name	4-(benzyloxy)benzoic acid
Systematic Name (OpenEye OEToolkits)	4-phenylmethoxybenzoic acid
Formula	C₁₄ H₁₂ O₃
Molecular Weight	228.243
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2ccc(OCc1ccccc1)cc2
SMILES	CACTVS	3.370	OC(=O)c1ccc(OCc2ccccc2)cc1
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)COc2ccc(cc2)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)c1ccc(OCc2ccccc2)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)COc2ccc(cc2)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
InChIKey	InChI	1.03	AQSCHALQLXXKKC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	73880
ChEMBL	CHEMBL3134411
CCDC/CSD	LELRAX

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