70255159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 8 9 9 10 10 11 11 12 12 13 13 4 6 8 5 7 8 14 19 20 21 9 10 11 12 15 13 16 14 17 14 18 1 2 1 1 2 1 1 1 1 1 1 2 1 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 16 17 18 19 20 21 2.866 4.5981 3.732 2.866 4.5981 2 5.4641 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 5.135 2.3291 5.135 2.3291 3.1951 2.3291 5.135 1.75 1.75 -2.75 2.75 2.75 1.25 1.25 1.25 0.25 -0.25 -0.25 -1.25 -1.25 -1.75 0.06 0.06 -1.56 -1.56 -3.06 3.06 3.06 8 8 8 8 8 8 9 9 10 11 12 13 10 11 12 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 226 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180623800600000000000000000000000000000000000300000000000000000010000001E0000480000080C81900030C680000280800024424020820000202200088800066C8808262282919380700064C01108D807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(disulfinoamino)-4-hydroxy-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(disulfinoamino)-4-hydroxybenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(disulfinoamino)-4-hydroxybenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(disulfinoamino)-4-hydroxybenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(disulfinoamino)-4-oxidanyl-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(disulfinoamino)-4-hydroxy-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H7NO5S2/c8-6-3-1-5(2-4-6)7(13(9)10)14(11)12/h1-4,8H,(H,9,10)(H,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZVOGAXOHTVCWMZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.97656467 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H7NO5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 237.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1N(S(=O)O)S(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1N(S(=O)O)S(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.97656467 14 0 0 0 0 0 0 0 1 -1