65827 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 29 30 31 32 33 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 17 17 17 18 18 18 19 19 19 3 4 5 17 9 16 11 16 8 9 12 10 15 13 16 18 13 14 14 20 21 22 23 24 25 19 26 27 28 29 30 31 32 33 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 22 23 24 25 26 27 28 29 30 31 32 33 3.732 8.1301 4.6 3.2354 4.2287 9.8622 7.2641 8.1301 7.2641 8.9961 5.4641 6.3701 6.3701 5.4641 8.1301 8.9961 2.8641 9.8622 2 6.3773 6.3773 4.9283 8.7501 8.1301 7.5101 3.2608 2.4637 10.1722 10.3991 9.5522 1.6879 1.4643 2.3121 -0.8298 -1.3023 -1.3264 -1.6977 0.0382 -1.3023 0.1977 0.6977 -0.8023 0.1977 -0.8231 0.7324 -1.3369 0.2185 1.6977 -0.8023 -0.3331 0.6977 -0.8364 1.3523 -1.9569 0.5306 1.6977 2.3177 1.6977 0.1434 0.1403 0.1608 1.0077 1.2346 -0.3007 -1.1485 -1.3722 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 7 8 9 10 11 11 12 9 16 8 9 12 10 13 16 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800400000000000000000000000000000000000304000000000000000810000001A04000000000C0484D800B20E80000402880220D208704208002020000888010608C80C272284311A823A20A5C01508A90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,4-dimethyl-2-oxo-chromen-7-yl) ethanesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanesulfonic acid (3,4-dimethyl-2-oxo-1-benzopyran-7-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,4-dimethyl-2-oxochromen-7-yl) ethanesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,4-dimethyl-2-oxochromen-7-yl) ethanesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,4-dimethyl-2-oxidanylidene-chromen-7-yl) ethanesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanesulfonic acid (2-keto-3,4-dimethyl-chromen-7-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H14O5S/c1-4-19(15,16)18-10-5-6-11-8(2)9(3)13(14)17-12(11)7-10/h5-7H,4H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CHDGAVDQRSPBTA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.05619472 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H14O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCS(=O)(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCS(=O)(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.05619472 19 0 0 0 0 0 0 0 1 -1