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582300-87-6 molecular structure
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{5-[(methanesulfonyloxy)methyl]-2-phenyl-1,3-dioxan-5-yl}methyl methanesulfonate

ChemBase ID: 117118
Molecular Formular: C14H20O8S2
Molecular Mass: 380.4338
Monoisotopic Mass: 380.0599596
SMILES and InChIs

SMILES:
S(=O)(=O)(OCC1(COC(OC1)c1ccccc1)COS(=O)(=O)C)C
Canonical SMILES:
CS(=O)(=O)OCC1(COS(=O)(=O)C)COC(OC1)c1ccccc1
InChI:
InChI=1S/C14H20O8S2/c1-23(15,16)21-10-14(11-22-24(2,17)18)8-19-13(20-9-14)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChIKey:
KWJVLSILDWFFFY-UHFFFAOYSA-N

Cite this record

CBID:117118 http://www.chembase.cn/molecule-117118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{5-[(methanesulfonyloxy)methyl]-2-phenyl-1,3-dioxan-5-yl}methyl methanesulfonate
IUPAC Traditional name
{5-[(methanesulfonyloxy)methyl]-2-phenyl-1,3-dioxan-5-yl}methyl methanesulfonate
Synonyms
(2-phenyl-1,3-dioxane-5,5-diyl)di(methylene) dimethanesulfonate
CAS Number
582300-87-6
MDL Number
MFCD07357287
PubChem SID
162102247
PubChem CID
11731673

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2147-1025 external link Add to cart Please log in.
Data Source Data ID
PubChem 11731673 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 35.6468 Å3 Polar Surface Area 105.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 0.29882118  LogD (pH = 7.4) 0.29882118 
Log P 0.29882118  Molar Refractivity 84.1163 cm3

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.537 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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