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1076198-44-1 molecular structure
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2-methoxy-5-propanoylbenzene-1-sulfonamide

ChemBase ID: 173163
Molecular Formular: C10H13NO4S
Molecular Mass: 243.27952
Monoisotopic Mass: 243.0565289
SMILES and InChIs

SMILES:
c1c(c(ccc1C(=O)CC)OC)S(=O)(=O)N
Canonical SMILES:
CCC(=O)c1ccc(c(c1)S(=O)(=O)N)OC
InChI:
InChI=1S/C10H13NO4S/c1-3-8(12)7-4-5-9(15-2)10(6-7)16(11,13)14/h4-6H,3H2,1-2H3,(H2,11,13,14)
InChIKey:
DOAQSGORRRZSPW-UHFFFAOYSA-N

Cite this record

CBID:173163 http://www.chembase.cn/molecule-173163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5-propanoylbenzene-1-sulfonamide
IUPAC Traditional name
2-methoxy-5-propanoylbenzenesulfonamide
Synonyms
2-Methoxy-5-(1-oxopropyl)benzenesulfonamide
1-(4'-Methoxy-3'-sulfonamidophenyl)-1-propanone
CAS Number
1076198-44-1
PubChem SID
164229073
PubChem CID
29983153

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M268380 external link Add to cart
PubChem 29983153 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 29983153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 9.446646 
H Acceptors H Donor
LogD (pH = 5.5) 0.6797452  LogD (pH = 7.4) 0.67635006 
Log P 0.6797887  Molar Refractivity 59.7088 cm3
Polarizability 23.763746 Å3 Polar Surface Area 86.46 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
150-152°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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