67085187 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 6 6 1 1 1 1 1 1 1 1 2 2 1 1 1 3 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 3 4 7 22 6 7 9 8 10 11 12 15 13 16 14 17 12 18 19 14 20 21 1 2 1 1 1 1 2 1 2 2 2 1 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 1.403 2.0486 0.5369 2.269 2.269 2.269 1.403 1.403 3.1629 3.1629 0.5369 0.5369 4.069 4.069 1.403 3.1558 3.1558 0 0 4.6047 4.6047 0.5369 1.12 6.8044 0.62 0.62 2.62 3.62 2.12 4.12 2.0853 4.1547 2.62 3.62 2.5992 3.6408 4.74 1.4654 4.7746 2.31 3.93 2.2871 3.9529 0 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 8 9 10 11 13 6 7 9 8 10 11 12 13 14 12 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 205 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703020400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003001C00000828002204200604200402000000888180000880820228011108020002080000888070080800E80000080001400000000010000280000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H8O2S.Na/c11-13(12)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,11,12); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WUQJLQQIUZTKLN-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 215.01426995 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H8NaO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 215.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=CC=C2S(=O)O.[Na] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=CC=C2S(=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 2021.05.07 215.01426995 14 0 0 0 0 0 0 0 2 -1