Mrv1652306031608202D          

 24 26  0  0  0  0            999 V2000
   -2.3366    4.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    3.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    4.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    1.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0619    0.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 17  2  0  0  0  0
 24 18  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044520

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1OC(COS(=O)(=O)C2=CC=C(C)C=C2)C2OC(C)(C)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3

> <INCHI_KEY>
IAPMZKRZMYQZSW-UHFFFAOYSA-N

> <FORMULA>
C16H22O7S

> <MOLECULAR_WEIGHT>
358.41

> <EXACT_MASS>
358.108624222

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.053329632757695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl}methyl 4-methylbenzene-1-sulfonate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.6074585566666664

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.773072229937371

> <JCHEM_POLAR_SURFACE_AREA>
80.29000000000002

> <JCHEM_REFRACTIVITY>
84.8618

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-methoxy-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl}methyl 4-methylbenzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ß-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate)

> <CAS>
4137-56-8

$$$$