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304694-75-5 molecular structure
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6-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)hexanoic acid

ChemBase ID: 12797
Molecular Formular: C14H19NO6S
Molecular Mass: 329.36876
Monoisotopic Mass: 329.09330833
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc2c(OCCO2)cc1)NCCCCCC(=O)O
Canonical SMILES:
OC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChI:
InChI=1S/C14H19NO6S/c16-14(17)4-2-1-3-7-15-22(18,19)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10,15H,1-4,7-9H2,(H,16,17)
InChIKey:
FPEVGZPSPNACMN-UHFFFAOYSA-N

Cite this record

CBID:12797 http://www.chembase.cn/molecule-12797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)hexanoic acid
IUPAC Traditional name
6-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)hexanoic acid
Synonyms
6-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonylamino)-hexanoic acid
CAS Number
304694-75-5
MDL Number
MFCD01124406
PubChem SID
160976104
PubChem CID
2856131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2856131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4692411  H Acceptors
H Donor LogD (pH = 5.5) -0.81235236 
LogD (pH = 7.4) -2.1759968  Log P 1.2088797 
Molar Refractivity 78.811 cm3 Polarizability 31.60429 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87 - 89°C expand Show data source
Hydrophobicity(logP)
1.867 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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