6101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 6 6 6 7 7 8 8 9 10 11 11 11 2 3 4 5 19 7 8 9 10 11 9 12 10 13 14 15 16 17 18 1 2 2 1 1 2 1 2 1 1 1 1 2 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 3 3 4 2 3 3 2.134 3.866 2.134 3.866 3 1.597 4.403 1.597 4.403 2.38 3 3.62 3.5369 1.345 2.345 1.345 1.345 0.345 -1.655 -0.155 -0.155 -1.155 -1.155 -2.655 0.155 0.155 -1.465 -1.465 -2.655 -3.275 -2.655 2.655 8 8 8 8 8 8 5 5 6 6 7 8 7 8 9 10 9 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 206 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603000400000000000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200704200402000000888180000880820228011108020002080000888070080000E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methylbenzenesulfonic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methylbenzenesulfonic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methylbenzenesulfonic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methylbenzenesulfonic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 tosylic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JOXIMZWYDAKGHI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 172.019415 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H8O3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 172.20162 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC=C(C=C1)S(=O)(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC=C(C=C1)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 62.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 172.019415 11 0 0 0 0 0 0 0 1 1