ContaminantDB: Showing structure for CHEM018086: 4-(Propan-2-yl)benzenesulfonic acid

6640
  -OEChem-10091913103D

25 25  0     0  0  0  0  0  0999 V2000
    2.8302   -0.0858    0.0839 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -0.1259   -1.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    1.1512    0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -1.3698    0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    0.3135   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    0.2147    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -0.2979    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -0.3169   -1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    1.3736    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -1.0370    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    0.0292    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.2809    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.1298    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    1.3745   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   -1.3792    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -0.1241    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    0.1551    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    0.1222   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -0.1432   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.3991   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    2.3565   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -1.9525    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    2.1966    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -2.1154    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.6733   -2.0142 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 11  1  0  0  0  0
  2 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6640

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
10 -0.15
11 -0.01
12 -0.15
13 -0.15
2 -0.68
21 0.15
22 0.15
23 0.15
24 0.15
25 0.5
3 -0.65
4 -0.65
5 0.14
6 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 5 7 8 hydrophobe
4 1 2 3 4 anion
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000019F000000001

> <PUBCHEM_MMFF94_ENERGY>
22.3113

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412260636167801139
11132069 177 18130498678216329505
11206711 2 18336262341043359173
11401426 45 18340472418426499093
12032990 46 18335708225705523755
12932764 1 18341892978469228428
13296908 3 17748828496911680739
13705890 14 17240204326434201018
13760787 5 18335422352724363639
14144814 61 18410575076183914353
14289901 80 15625934387127172087
14325111 11 18411134718954683705
14993402 34 18343297089441400607
15309172 13 18342740702309069467
16945 1 18408041827184492457
17844478 74 18040438784961213397
18186145 218 18272371974915401861
18522853 295 18412269411023655970
190213 19 17603583023656564089
19026448 4 16225767410857414307
19026448 5 16343988013467157745
200 152 18272643593944527143
20279233 1 18261104201233954386
20281407 28 18259706709307597513
20281475 54 18260553329029360187
20645476 183 17749966560303490982
20645477 70 18337097978312245175
23402539 116 18130213887619928908
23463225 33 18334856065592058666
23559900 14 17240757338113082458
2748010 2 18121500425468130307
3248919 1 17385724677332549752
57812782 119 17385437717788071165
581208 293 17846775204748809326
8030462 33 18261680285624628132

> <PUBCHEM_SHAPE_MULTIPOLES>
253.78
6.89
1.29
1.04
0.49
0.1
0.18
-0.62
0.13
-0.46
-0.13
0.37
-0.1
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
508.391

> <PUBCHEM_SHAPE_VOLUME>
151.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018086: 4-(Propan-2-yl)benzenesulfonic acid

Structure for CHEM018086: 4-(Propan-2-yl)benzenesulfonic acid