58185837
  -OEChem-05142400012D

 31 31  0     0  0  0  0  0  0999 V2000
    6.3301    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58185837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
266

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQAAAAADACAWAIyAYAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-butylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
2-butylbenzenesulfonic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-butylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
methyl 2-butylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-butylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butylbenzenesulfonic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O3S/c1-3-4-7-10-8-5-6-9-11(10)15(12,13)14-2/h5-6,8-9H,3-4,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RUHRAXHGFCMAOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
228.08201554

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
228.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC=CC=C1S(=O)(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC=CC=C1S(=O)(=O)OC

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.08201554

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  14  8
7  10  8
7  9  8
9  11  8

$$$$