70592876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 11 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 3 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 3 4 7 22 6 7 8 9 13 14 10 11 15 16 17 18 12 19 12 20 21 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 3.135 2.019 4.001 2.269 2.269 1.403 3.135 2.269 0.5369 4.001 3.135 4.001 1.8015 1.0044 1.732 0.2269 0 0.8469 4.538 3.135 4.538 4.001 3.62 6.74 4.12 4.12 2.12 2.62 2.62 1.12 2.12 2.12 0.62 1.12 3.095 3.095 0.81 2.6569 1.81 1.5831 2.43 0 0.81 4.74 8 8 8 8 8 8 5 5 7 8 10 11 7 8 10 11 12 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 147 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703020400000000000000000000000000000000000300000000000000000010000001804000800000C008058003201800000828002204200604200402000000888180000880820228011108020002080000888070080800E00000000000400000000000000080000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H10O2S.Na/c1-2-7-5-3-4-6-8(7)11(9)10;/h3-6H,2H2,1H3,(H,9,10); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KNQFTRVQAPDFPM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.02992001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H10NaO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC=CC=C1S(=O)O.[Na] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC=CC=C1S(=O)O.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.02992001 12 0 0 0 0 0 0 0 2 -1