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116091-63-5 molecular structure
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2-methoxy-5-(2-oxopropyl)benzene-1-sulfonamide

ChemBase ID: 286742
Molecular Formular: C10H13NO4S
Molecular Mass: 243.27952
Monoisotopic Mass: 243.0565289
SMILES and InChIs

SMILES:
O=S(=O)(c1cc(CC(=O)C)ccc1OC)N
Canonical SMILES:
COc1ccc(cc1S(=O)(=O)N)CC(=O)C
InChI:
InChI=1S/C10H13NO4S/c1-7(12)5-8-3-4-9(15-2)10(6-8)16(11,13)14/h3-4,6H,5H2,1-2H3,(H2,11,13,14)
InChIKey:
MQQJFLHZXQRKKJ-UHFFFAOYSA-N

Cite this record

CBID:286742 http://www.chembase.cn/molecule-286742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5-(2-oxopropyl)benzene-1-sulfonamide
IUPAC Traditional name
2-methoxy-5-(2-oxopropyl)benzenesulfonamide
Synonyms
5-Acetonyl-2-methoxybenzene sulfonamide
CAS Number
116091-63-5
PubChem SID
180672273
PubChem CID
14179759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD213870 Please log in.
Data Source Data ID
PubChem 14179759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.655584  H Acceptors
H Donor LogD (pH = 5.5) 0.38895226 
LogD (pH = 7.4) 0.38684964  Log P 0.38897914 
Molar Refractivity 59.5378 cm3 Polarizability 23.781239 Å3
Polar Surface Area 86.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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