11801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 4 9 8 16 17 7 8 10 9 11 12 13 15 18 14 19 14 20 15 21 22 23 24 25 26 27 28 29 1 2 2 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 3 3 2 4 4.7484 3.866 3.866 4.76 3 3 4.76 5.666 2.134 5.666 2.134 5.6086 3.8766 3 4.7528 6.2018 1.597 6.2018 1.597 5.9248 6.1419 5.2924 4.1804 3.3362 3.5729 -2.7723 -1.7723 -1.7723 -1.7723 2.2623 0.7277 -0.2723 1.2624 -0.7723 1.2277 -0.8069 0.7485 -0.2723 -0.2931 0.7277 2.7723 2.7523 1.8477 -1.4269 1.0606 -0.5823 -0.6052 1.0377 2.239 3.0885 3.3056 3.2927 3.056 2.2118 8 8 8 8 8 8 8 8 8 8 8 6 6 6 7 7 8 9 10 11 12 13 7 8 10 9 11 12 13 15 14 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000440000000000000000000000000000000000306000000000000000C15000001C04000000000C0881580432C1C3000002800224424070C20000210200088818086488082022C0919184200860800048C8071080800E800000C00016000000000180002C0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(dimethylamino)naphthalene-1-sulfonyl chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(dimethylamino)-1-naphthalenesulfonyl chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(dimethylamino)naphthalene-1-sulfonyl chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(dimethylamino)naphthalene-1-sulfonyl chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(dimethylamino)naphthalene-1-sulfonyl chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(dimethylamino)naphthalene-1-sulfonyl chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XPDXVDYUQZHFPV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.0277275 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12ClNO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.75 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.0277275 17 0 0 0 0 0 0 0 1 -1