Mrv1652306031608302D          

 17 17  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044722

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC(=CC=C1)S(=O)(=O)CCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO6S2/c9-7-2-1-3-8(6-7)16(10,11)5-4-15-17(12,13)14/h1-3,6H,4-5,9H2,(H,12,13,14)

> <INCHI_KEY>
BCLOBWIFURSERL-UHFFFAOYSA-N

> <FORMULA>
C8H11NO6S2

> <MOLECULAR_WEIGHT>
281.3

> <EXACT_MASS>
281.002779426

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.447141714678196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(3-aminobenzenesulfonyl)ethoxy]sulfonic acid

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-0.7246535152515047

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.302760664672356

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1972145229891487

> <JCHEM_PKA_STRONGEST_BASIC>
2.2679268381524977

> <JCHEM_POLAR_SURFACE_AREA>
123.76

> <JCHEM_REFRACTIVITY>
60.54950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-aminobenzenesulfonyl)ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[(3-aminophenyl)sulphonyl] hydrogensulphate

> <CAS>
2494-88-4

$$$$