Mrv1652306031609062D          

 24 23  0  0  0  0            999 V2000
   -0.1127   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   -5.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   -6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683   -6.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485   -5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -5.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -3.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -3.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -2.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 14  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045329

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O7S/c1-10(2)7-12(5)22-15(17)9-14(24(19,20)21)16(18)23-13(6)8-11(3)4/h10-14H,7-9H2,1-6H3,(H,19,20,21)

> <INCHI_KEY>
CLJDUFMUISGSEC-UHFFFAOYSA-N

> <FORMULA>
C16H30O7S

> <MOLECULAR_WEIGHT>
366.47

> <EXACT_MASS>
366.17122448

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08265818511621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-bis[(4-methylpentan-2-yl)oxy]-1,4-dioxobutane-2-sulfonic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
3.247904108

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6575578263206321

> <JCHEM_PKA_STRONGEST_BASIC>
-6.875462310027116

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
88.73699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis[(4-methylpentan-2-yl)oxy]-1,4-dioxobutane-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-bis(1,3-dimethylbutyl) sulfosuccinic acid

$$$$