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113793-31-0 molecular structure
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3-hydroxy-2-(4-methoxybenzenesulfonamido)butanoic acid

ChemBase ID: 234359
Molecular Formular: C11H15NO6S
Molecular Mass: 289.3049
Monoisotopic Mass: 289.06200821
SMILES and InChIs

SMILES:
S(=O)(=O)(NC(C(=O)O)C(O)C)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)S(=O)(=O)NC(C(=O)O)C(O)C
InChI:
InChI=1S/C11H15NO6S/c1-7(13)10(11(14)15)12-19(16,17)9-5-3-8(18-2)4-6-9/h3-7,10,12-13H,1-2H3,(H,14,15)
InChIKey:
VJAHSOIECXJUPQ-UHFFFAOYSA-N

Cite this record

CBID:234359 http://www.chembase.cn/molecule-234359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2-(4-methoxybenzenesulfonamido)butanoic acid
IUPAC Traditional name
3-hydroxy-2-(4-methoxybenzenesulfonamido)butanoic acid
Synonyms
3-hydroxy-2-{[(4-methoxyphenyl)sulfonyl]amino}butanoic acid
CAS Number
113793-31-0
MDL Number
MFCD05270895
PubChem SID
164290269
PubChem CID
4994640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09385 external link Add to cart Please log in.
Data Source Data ID
PubChem 4994640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7078297  H Acceptors
H Donor LogD (pH = 5.5) -2.658157 
LogD (pH = 7.4) -3.4392567  Log P 0.061693996 
Molar Refractivity 66.1168 cm3 Polarizability 26.793142 Å3
Polar Surface Area 112.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.61 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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