58704017
  -OEChem-05052416562D

 28 27  0     0  0  0  0  0  0999 V2000
    3.0000   -3.1550    0.0000 Cu  0  3  0  0  0  0  0  0  0  0  0  0
    4.7320    1.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.1550    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 13  1  0  0  0  0
  3 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  CHG  2   1   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
58704017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAEAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAgAAAAAAAAAEAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cuprous;3-(2-methylpropyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
copper(1+);3-(2-methylpropyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
copper(1+);3-(2-methylpropyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
copper(1+);3-(2-methylpropyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
copper(1+);3-(2-methylpropyl)benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cuprous;3-(2-methylpropyl)besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13O3S.Cu/c1-8(2)6-9-4-3-5-10(7-9)14(11,12)13;/h3-5,7H,6H2,1-2H3,(H,11,12,13);/q-1;+1

> <PUBCHEM_IUPAC_INCHIKEY>
OTNKCEGPBSRELU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
275.988138

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13CuO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.82

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[C-](C)CC1=CC(=CC=C1)S(=O)(=O)O.[Cu+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C-](C)CC1=CC(=CC=C1)S(=O)(=O)O.[Cu+]

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.988138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  6  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  15  8
14  15  8
8  11  8
8  12  8

$$$$