59092811 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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 14 2 3 4 6 26 7 8 9 10 11 12 13 10 15 11 16 17 18 19 20 21 14 22 23 24 25 1 2 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 5 12 13 22 14 2 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 3.403 3.403 4.403 2.403 3.403 3.403 3.403 4.269 2.5369 4.269 2.5369 4.269 2.5369 2.5369 4.8059 2 4.8059 2 3.959 4.8059 4.579 2 1.9169 2.5369 3.1569 3.9399 2.095 3.095 2.095 2.095 -0.905 1.095 -1.905 -0.405 -0.405 0.595 0.595 -2.405 -2.405 -3.405 -0.715 -0.715 0.905 0.905 -2.9419 -2.715 -1.8681 -2.095 -3.405 -4.025 -3.405 3.405 8 8 8 8 8 8 5 5 6 6 8 9 8 9 10 11 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 303 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 1 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 00000371C0703000400000000000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200704200402000000888180000880820228011108020002080000888070080800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-1-methylprop-1-enyl]benzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-but-2-en-2-yl]benzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(<I>E</I>)-but-2-en-2-yl]benzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-but-2-en-2-yl]benzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-but-2-en-2-yl]benzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-1-methylprop-1-enyl]besylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H12O3S/c1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h3-7H,1-2H3,(H,11,12,13)/b8-3+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RCHUSFJWMQOCGV-FPYGCLRLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.05071541 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H12O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C(C)C1=CC=C(C=C1)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C(\C)/C1=CC=C(C=C1)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.05071541 14 0 0 0 1 1 0 0 1 -1