Home > Compound List > Compound details
90222-81-4 molecular structure
click picture or here to close

2,3-dihydro-1,4-benzodioxine-6-sulfonamide

ChemBase ID: 113155
Molecular Formular: C8H9NO4S
Molecular Mass: 215.22636
Monoisotopic Mass: 215.02522877
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc2c(OCCO2)cc1)N
Canonical SMILES:
NS(=O)(=O)c1ccc2c(c1)OCCO2
InChI:
InChI=1S/C8H9NO4S/c9-14(10,11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H2,9,10,11)
InChIKey:
OAMPULWQGDEOHG-UHFFFAOYSA-N

Cite this record

CBID:113155 http://www.chembase.cn/molecule-113155.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1,4-benzodioxine-6-sulfonamide
IUPAC Traditional name
2,3-dihydro-1,4-benzodioxine-6-sulfonamide
Synonyms
2,3-Dihydro-benzo[1,4]dioxine-6-sulfonic acid amide
CAS Number
90222-81-4
MDL Number
MFCD00704682
PubChem SID
162098322
PubChem CID
2769942

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2769942 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.311764  H Acceptors
H Donor LogD (pH = 5.5) 0.09240317 
LogD (pH = 7.4) 0.09193798  Log P 0.09240911 
Molar Refractivity 49.1733 cm3 Polarizability 20.016739 Å3
Polar Surface Area 78.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
197 - 199°C expand Show data source
Partition Coefficient
0.495 expand Show data source
Hydrophobicity(logP)
0.506 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle