22567113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 2 -1 4 -1 6 1 1 1 1 4 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 2 3 8 6 6 9 8 9 10 14 15 11 12 16 13 17 13 18 19 1 2 1 1 2 1 1 1 2 1 1 2 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 2.866 2 2.866 6.3301 4.5981 5.4641 4.5981 3.732 5.4641 4.5981 6.3301 5.4641 6.3301 4.1306 3.3335 4.0611 6.8671 5.4641 6.8671 -0.25 0.25 -1.25 1.75 1.75 1.25 -0.25 0.25 0.25 -1.25 -0.25 -1.75 -1.25 0.7249 0.7249 -1.56 0.06 -2.37 -1.56 8 8 8 8 8 8 7 7 9 10 11 12 9 10 11 12 13 13 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 0000037180623800400000000000000000000000000000000000300000000000000000010000001C04040000000C08855800B0C080104002810224424360C2000020020028880000648A08202280919180200060800008C8071080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-nitrophenyl)methanesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-nitrophenyl)methanesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-nitrophenyl)methanesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-nitrophenyl)methanesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-nitrophenyl)methanesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-nitrophenyl)methanesulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H7NO4S/c9-8(10)7-4-2-1-3-6(7)5-13(11)12/h1-4H,5H2,(H,11,12)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LHJHBBOBTVQGLE-UHFFFAOYSA-M Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.00175385 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H6NO4S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.19 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)CS(=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)CS(=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.00175385 13 0 0 0 0 0 0 0 1 -1