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112894-47-0 molecular structure
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2,3-dihydro-1-benzofuran-5-sulfonamide

ChemBase ID: 43382
Molecular Formular: C8H9NO3S
Molecular Mass: 199.22696
Monoisotopic Mass: 199.03031415
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc2c(OCC2)cc1)N
Canonical SMILES:
NS(=O)(=O)c1ccc2c(c1)CCO2
InChI:
InChI=1S/C8H9NO3S/c9-13(10,11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5H,3-4H2,(H2,9,10,11)
InChIKey:
YSWWLKULIVOPEP-UHFFFAOYSA-N

Cite this record

CBID:43382 http://www.chembase.cn/molecule-43382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1-benzofuran-5-sulfonamide
IUPAC Traditional name
2,3-dihydro-1-benzofuran-5-sulfonamide
Synonyms
2,3-Dihydrobenzo[b]furan-5-sulphonamide
2,3-Dihydro-1-benzofuran-5-sulfonamide
CAS Number
112894-47-0
MDL Number
MFCD03069322
PubChem SID
162048145
PubChem CID
10899619

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10899619 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.518139  H Acceptors
H Donor LogD (pH = 5.5) 0.46149012 
LogD (pH = 7.4) 0.46120083  Log P 0.46149382 
Molar Refractivity 47.9887 cm3 Polarizability 19.211025 Å3
Polar Surface Area 69.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164 - 166 °C expand Show data source
164-166°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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