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101691-65-0 molecular structure
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oxan-4-ylmethyl 4-methylbenzene-1-sulfonate

ChemBase ID: 75487
Molecular Formular: C13H18O4S
Molecular Mass: 270.34462
Monoisotopic Mass: 270.09258006
SMILES and InChIs

SMILES:
O=S(=O)(c1ccc(cc1)C)OCC1CCOCC1
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)OCC1CCOCC1
InChI:
InChI=1S/C13H18O4S/c1-11-2-4-13(5-3-11)18(14,15)17-10-12-6-8-16-9-7-12/h2-5,12H,6-10H2,1H3
InChIKey:
DCBKCZSYJRZBDB-UHFFFAOYSA-N

Cite this record

CBID:75487 http://www.chembase.cn/molecule-75487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxan-4-ylmethyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
oxan-4-ylmethyl 4-methylbenzenesulfonate
Synonyms
(Tetrahydro-2H-pyran-4-yl)methyl tosylate
(Tetrahydro-2H-pyran-4-yl)methyl 4-methylbenzenesulphonate 98%
CAS Number
101691-65-0
MDL Number
MFCD09475806
PubChem SID
162040405
PubChem CID
19077576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR11456 external link Add to cart Please log in.
Data Source Data ID
PubChem 19077576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4673214  LogD (pH = 7.4) 2.4673214 
Log P 2.4673214  Molar Refractivity 69.4975 cm3
Polarizability 27.953018 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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