62056058
  -OEChem-04242421292D

 30 30  0     0  0  0  0  0  0999 V2000
    6.3301    2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62056058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADQCAWAAyAYAAAAKAAiBCAHBCAAAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopentylbenzenesulfonyl chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methylbutyl)benzenesulfonyl chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methylbutyl)benzenesulfonyl chloride

> <PUBCHEM_IUPAC_NAME>
2-(3-methylbutyl)benzenesulfonyl chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methylbutyl)benzenesulfonyl chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isoamylbenzenesulfonyl chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15ClO2S/c1-9(2)7-8-10-5-3-4-6-11(10)15(12,13)14/h3-6,9H,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UQGUREUGWFKGIE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
246.0481286

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15ClO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
246.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC1=CC=CC=C1S(=O)(=O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC1=CC=CC=C1S(=O)(=O)Cl

> <PUBCHEM_CACTVS_TPSA>
42.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.0481286

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

$$$$