ContaminantDB: Showing structure for CHEM009767: Benzoic acid, 2-(chlorosulfonyl)-3-methyl-, methyl ester

10933885
  -OEChem-10091917113D

24 24  0     0  0  0  0  0  0999 V2000
   -0.1421   -2.3755   -1.6842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -1.7617    0.2645 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    0.4231   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -2.4867    0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -1.8530    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    0.5304    1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.0755    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    0.2638   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838    0.9239    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    1.6026   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.2627    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.7787   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    2.6021   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    0.6132    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    0.1092   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    1.8861   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    3.0511    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -1.5782   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -1.1737    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -0.3423   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    3.6446   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -0.8293   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    0.9250   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -0.0106   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10933885

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
3
9
5
6
2
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.19
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 0.63
15 0.28
16 0.15
17 0.15
2 1.49
21 0.15
3 -0.43
4 -0.65
5 -0.65
6 -0.57
7 -0.01
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
6 7 8 9 10 11 13 rings

> <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_CONFORMER_ID>
00A6D67D00000001

> <PUBCHEM_MMFF94_ENERGY>
43.6462

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 17834116725068052041
12524768 44 17981320415283384145
13140716 1 18048594017265105465
13380535 21 18125450704707073273
13538477 17 17895749716145079642
14817 1 16086775942498019784
15775835 57 18340772515996465200
16945 1 18334289907340174409
193761 8 17977380538972443697
20510252 161 18341895194736241728
20511035 2 17906427966593927954
20645476 183 17749107807140413036
20871998 184 18270407220751152718
20905425 154 18268712714377164743
21501502 16 18122058702718887497
22344851 341 17834690300406495243
22802520 49 18270132321701746366
2334 1 17615967051006660049
23402539 116 18411414020978694764
23419403 2 16756698348532447819
23552423 10 17758958121582118585
23559900 14 18341897364807237404
2748010 2 18265892467368033893
43471831 8 18262514788811450738
53812653 8 18261112958841303240
7364860 26 17624123906607904740
81228 2 18195517319067116705

> <PUBCHEM_SHAPE_MULTIPOLES>
290.93
4.03
2.96
1.09
2.03
0.63
0.12
-0.83
0.58
-1.19
0.26
0.46
0.55
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.377

> <PUBCHEM_SHAPE_VOLUME>
172.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009767: Benzoic acid, 2-(chlorosulfonyl)-3-methyl-, methyl ester

Structure for CHEM009767: Benzoic acid, 2-(chlorosulfonyl)-3-methyl-, methyl ester