9F5

(2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid

Created:	2017-05-16
Last modified:	2020-06-05

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1 entries where 9F5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	1
Bond Count	31
Aromatic Bond Count	12

2D diagram of 9F5

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Chemical Component Summary
Name	(2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid
Synonyms	3-Phenoxymandelic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid
Formula	C₁₄ H₁₂ O₄
Molecular Weight	244.243
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[CH](C(O)=O)c1cccc(Oc2ccccc2)c1
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)Oc2cccc(c2)C(C(=O)O)O
Canonical SMILES	CACTVS	3.385	O[C@H](C(O)=O)c1cccc(Oc2ccccc2)c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)Oc2cccc(c2)[C@@H](C(=O)O)O
InChI	InChI	1.03	InChI=1S/C14H12O4/c15-13(14(16)17)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11/h1-9,13,15H,(H,16,17)/t13-/m0/s1
InChIKey	InChI	1.03	FPUCYPXKIFVDSD-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
PubChem	7015460

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