Metabolite Rofecoxib-erythro-3,4-dihydrohydroxy acid

Name
Rofecoxib-erythro-3,4-dihydrohydroxy acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
Z3UJB09V82
CAS number
475158-23-7
Weight
Average: 334.39
Monoisotopic: 334.087494854
Chemical Formula
C17H18O5S
InChI Key
BBBDYOCLJIKLKC-JKSUJKDBSA-N
InChI
InChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)/t15-,16+/m0/s1
IUPAC Name
(2S,3R)-4-hydroxy-3-(4-methanesulfonylphenyl)-2-phenylbutanoic acid
SMILES
CS(=O)(=O)C1=CC=C(C=C1)[C@H](CO)[C@H](C(O)=O)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00rj-0196000000-bd5fbd6c6f72b52e63d4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-0090000000-9d336ff842a3340b38c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-7cb41df53c6fb4330dd7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-0693000000-eac990d5e1430501ba9b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1090000000-2ad0d45443447bf55422
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-3490000000-e44712926a8815535628
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-170.68437
predicted
DeepCCS 1.0 (2019)
[M+H]+173.04236
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.6057
predicted
DeepCCS 1.0 (2019)
ChemSpider
52083367
Predicted Properties
PropertyValueSource
Water Solubility0.105 mg/mLALOGPS
logP1.45ALOGPS
logP1.5Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.68Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area91.67 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity87.04 m3·mol-1Chemaxon
Polarizability34.1 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon