702

(1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid

Created:2010-01-29
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count59
Aromatic Bond Count18
2D diagram of 702

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Chemical Component Summary

Name(1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid
Systematic Name (OpenEye OEToolkits)(1R)-4-[3-[2-(phenylmethyl)phenoxy]phenyl]-1-phosphono-butane-1-sulfonic acid
FormulaC23 H25 O7 P S
Molecular Weight476.479
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.352O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O
SMILESOpenEye OEToolkits1.7.0c1ccc(cc1)Cc2ccccc2Oc3cccc(c3)CCCC(P(=O)(O)O)S(=O)(=O)O
Canonical SMILESCACTVS3.352 O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc(cc1)Cc2ccccc2Oc3cccc(c3)CCC[C@H](P(=O)(O)O)S(=O)(=O)O
InChIInChI1.03 InChI=1S/C23H25O7PS/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29)/t23-/m1/s1
InChIKeyInChI1.03 ZMOCESLEEQXYRI-HSZRJFAPSA-N

Related Resource References

Resource NameReference
PubChem 49766486