57149009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 2 3 4 6 6 7 7 8 8 9 9 10 10 11 12 6 3 4 5 8 18 7 17 9 10 11 12 11 15 12 16 13 14 1 1 1 2 1 1 1 1 2 1 2 1 1 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 4.5981 2.866 3.732 2.866 2 3.732 3.732 3.732 4.5981 2.866 4.5981 2.866 5.135 2.3291 5.135 2.3291 3.1951 2.3291 3.155 -1.845 -1.345 -2.845 -1.345 2.655 1.655 -0.345 1.155 1.155 0.155 0.155 -0.155 -0.155 1.465 1.465 2.965 -3.155 8 8 8 8 8 8 7 7 8 8 9 10 9 10 11 12 11 12 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 161 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 2 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 0000037180623000440000000000000000000000000000000000300000000000000000010000001E0010280000080C81900030C680400080800024424020820000202200088800066C8808262280919380300064D01108C807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(chloroamino)phenyl] hydrogen sulfite IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sulfurous acid [4-(chloroamino)phenyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(chloroamino)phenyl] hydrogen sulfite IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(chloroamino)phenyl] hydrogen sulfite IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(chloranylamino)phenyl] hydrogen sulfite IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sulfurous acid [4-(chloroamino)phenyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H6ClNO3S/c7-8-5-1-3-6(4-2-5)11-12(9)10/h1-4,8H,(H,9,10) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ARMJDHYYWAQEPL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.9756919 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H6ClNO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 207.64 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1NCl)OS(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1NCl)OS(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.9756919 12 0 0 0 0 0 0 0 1 -1