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Showing structure for CHEM018089: 2-(Phenylsulfonyl)aniline
77956 -OEChem-10091913113D 27 28 0 0 0 0 0 0 0999 V2000 0.0894 -0.1944 1.3510 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -1.5929 1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 0.8533 2.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -2.2451 -0.2673 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 0.1110 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 -0.0048 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 -0.9169 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 1.4149 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 1.2388 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -1.1039 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0817 -0.6408 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9353 1.6910 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 0.6631 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 1.3887 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -0.9541 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 0.2923 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.2367 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 2.1049 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 -2.0826 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 -1.4320 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 2.7066 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4441 0.8783 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 2.3593 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 -1.8075 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 0.4090 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 -2.9703 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 -2.4914 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 77956 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 1.32 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 3 -0.65 4 -0.9 5 -0.01 6 -0.01 7 0.1 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 5 7 8 11 12 13 rings 6 6 9 10 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0001308400000001 > <PUBCHEM_MMFF94_ENERGY> 42.4355 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.463 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18040985220839514669 10618630 7 14261356842702377076 10871710 139 15024689916895722528 11127187 94 17489588952608246157 11578080 2 14045733794674776003 11640471 11 16950826098607886085 12202030 40 16414334836321764279 12363563 72 15769773529064901708 12382932 28 10665233626847180301 12491281 212 18260271823681994749 12507560 40 10881393240617647206 12696612 119 8358251545162407262 12707595 3 16128368298439393196 12892183 10 8142083160841927476 13296908 3 14908175326697309464 13299463 15 18130513049282403570 13693222 15 9079108964628573109 13764800 53 16588602957999710321 15309172 13 14707211019430907749 15775835 57 16732975444612542564 16945 1 18342175583027580362 17834072 14 17632004265969986138 18186145 218 17894635820561098468 19765921 60 17095792278940993441 19837323 101 17749676289027744187 200 152 17418099810598417604 20361792 2 15195565710251389649 20645476 183 18262225626228486303 20653085 51 18260840279815047096 20671657 53 16988846064320128248 20711985 344 15912497774633124712 20871999 31 18341888641111474599 21524375 3 16515683351098050640 21731228 192 13695589961833833024 21731516 1 15051738602938364232 22802520 49 18271524303127053385 23382010 3 18412538825373224075 23402539 116 18040994051492553052 23557571 272 18119807168839662475 23559900 14 17631723864893484930 25 1 17822864065249872912 2637199 183 18188778215001117589 2748010 2 17407661278784529491 3082319 5 18342458123219594532 4028521 119 18114178635720784981 474 4 17240768397253034028 5262128 65 18201166511169261540 549884 4 18335416833591460148 81228 2 14926229445175219352 93112 12 18413392033685679956 9981440 41 17753327862255614408 > <PUBCHEM_SHAPE_MULTIPOLES> 316.4 6.28 1.8 1.58 1.15 0.25 -0.73 -1.32 3.94 -0.41 0 0.1 0.04 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 670.217 > <PUBCHEM_SHAPE_VOLUME> 176 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018089: 2-(Phenylsulfonyl)aniline
