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85622-69-1 molecular structure
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2-(4-methoxybenzenesulfonamido)propanoic acid

ChemBase ID: 14742
Molecular Formular: C10H13NO5S
Molecular Mass: 259.27892
Monoisotopic Mass: 259.05144352
SMILES and InChIs

SMILES:
S(=O)(=O)(NC(C(=O)O)C)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)S(=O)(=O)NC(C(=O)O)C
InChI:
InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)
InChIKey:
XTCIPBHRVYICGT-UHFFFAOYSA-N

Cite this record

CBID:14742 http://www.chembase.cn/molecule-14742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxybenzenesulfonamido)propanoic acid
IUPAC Traditional name
2-(4-methoxybenzenesulfonamido)propanoic acid
Synonyms
2-[(4-methoxyphenyl)sulfonamido]propanoic acid
2-{[(4-Methoxyphenyl)sulfonyl]amino}propanoic acid
CAS Number
85622-69-1
59724-73-1
MDL Number
MFCD00664347
PubChem SID
160978049
PubChem CID
362748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 362748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6739492  H Acceptors
H Donor LogD (pH = 5.5) -2.0562305 
LogD (pH = 7.4) -2.8110156  Log P 0.69202894 
Molar Refractivity 60.1543 cm3 Polarizability 24.287512 Å3
Polar Surface Area 92.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138 - 141 °C expand Show data source
Hydrophobicity(logP)
1.495 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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