57434466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 6 6 7 7 7 9 9 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 8 11 3 4 5 9 28 8 12 8 10 13 10 14 20 12 16 17 15 21 15 22 23 18 24 19 25 19 26 27 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 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 23 24 25 26 27 28 4.6783 8.2619 8.7619 9.1279 7.3958 4.6783 6.2619 5.2619 7.7619 6.7619 3.732 3.732 6.7619 8.2619 7.7619 2.866 2.866 2 2 6.4519 6.4519 8.8819 8.0719 2.866 2.866 1.4631 1.4631 9.3819 0.0057 0.933 1.799 0.433 1.433 -1.6038 -0.799 -0.799 0.067 0.067 -0.299 -1.299 -1.6651 -0.799 -1.6651 0.201 -1.799 -0.299 -1.299 0.6039 -2.202 -0.799 -2.202 0.821 -2.419 0.011 -1.609 1.799 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 9 9 11 11 12 13 14 16 17 18 8 11 8 12 10 13 10 14 12 16 17 15 15 18 19 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072300060000000000000000000000000016000000030600000000000005801F400001C04000800000C08815E0030C1B208108AA40324624470C3F0E0610A3848983C3064980820A2E09191842008608000E8C8071080000E00000080000001000000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)benzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)benzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)benzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)benzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)benzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)besylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H9NO3S2/c15-19(16,17)10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)18-13/h1-8H,(H,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GYSFIALVMVRNTN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.00238550 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H9NO3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C3=CC(=CC=C3)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C3=CC(=CC=C3)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.00238550 19 0 0 0 0 0 0 0 1 -1