72139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 10 6 11 5 11 9 15 11 6 7 8 9 12 10 13 10 14 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6.0812 6.0812 2.5369 7.6648 5.135 5.135 4.269 4.269 3.403 3.403 6.6648 4.269 4.269 2.866 2 -0.8047 0.8047 1 -0 0.5 -0.5 1 -1 0.5 -0.5 -0 1.62 -1.62 -0.81 0.69 8 8 8 8 8 8 8 8 8 8 1 1 2 2 5 5 6 7 8 9 6 11 5 11 6 7 8 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 183 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603000400000000000000000000000000120000000300000000000000048010000001A0400080000080480D000300F8000060888002042080002080020281008881A0608880C2722A6311A80722025C01508B80780600C0000800008000020000100001000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-hydroxy-1,3-benzoxathiol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-hydroxy-1,3-benzoxathiol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-hydroxy-1,3-benzoxathiol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-hydroxy-1,3-benzoxathiol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-oxidanyl-1,3-benzoxathiol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-hydroxy-1,3-benzoxathiol-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SLYPOVJCSQHITR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.98811516 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C=C1O)OC(=O)S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C=C1O)OC(=O)S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.98811516 11 0 0 0 0 0 0 0 1 -1