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3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid
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ChemBase ID:
167575
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Molecular Formular:
C10H12O7S
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Molecular Mass:
276.26308
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Monoisotopic Mass:
276.03037372
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SMILES and InChIs
SMILES:
c1(c(cc(cc1)CCC(=O)O)OS(=O)(=O)O)OC
Canonical SMILES:
COc1ccc(cc1OS(=O)(=O)O)CCC(=O)O
InChI:
InChI=1S/C10H12O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)
InChIKey:
QZIYZVFIROFZCV-UHFFFAOYSA-N
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Cite this record
CBID:167575 http://www.chembase.cn/molecule-167575.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid
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IUPAC Traditional name
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3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid
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Synonyms
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4-Methoxy-3-(sulfooxy)benzenepropanoic Acid
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Dihydroisoferulic Acid 3-O-Sulfate
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Dihydro Isoferulic Acid 3-O-Sulfate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-2.1326725
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-3.3612103
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LogD (pH = 7.4)
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-4.6645374
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Log P
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1.1190128
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Molar Refractivity
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60.4025 cm3
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Polarizability
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24.41604 Å3
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Polar Surface Area
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110.13 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
D448945
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Dihydroisoferulic Acid 3-O-Sulfate is the sulfate conjugate of Dihydroisoferulic Acid (H946365). Dihydroisoferulic Acid 3-O-Sulfate is a minor circulating metabolite in human plasma after coffee consumption. |
PATENTS
PATENTS
PubChem Patent
Google Patent