20235207 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 11 11 8 8 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 2 1 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 10 27 12 28 6 7 8 9 10 11 15 16 17 18 19 20 21 22 23 13 12 24 14 14 25 26 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 0 4.2505 3.0369 6.501 4.769 4.769 4.769 5.769 3.769 3.903 5.635 5.635 3.903 4.769 5.389 4.769 4.149 5.769 6.389 5.769 3.769 3.149 3.769 6.172 3.366 4.769 2.5 6.501 3.62 0 5.12 3.12 6.12 5.12 7.12 6.12 6.12 4.62 4.62 3.62 3.62 3.12 7.12 7.74 7.12 5.5 6.12 6.74 6.74 6.12 5.5 4.93 3.31 2.5 4.81 2.5 8 8 8 8 8 8 6 6 10 11 12 13 10 11 13 12 14 14 2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 148 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703030000000000000000000000000000000000000300000000000000000010000001A00000800000E0480980032068000020080022042000002000020200008880006088808262282111280700024C011089807C0C0F00F81000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;2-tert-butylbenzene-1,4-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;2-tert-butylbenzene-1,4-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;2-<I>tert</I>-butylbenzene-1,4-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;2-tert-butylbenzene-1,4-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;2-tert-butylbenzene-1,4-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;2-tert-butylhydroquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H14O2.2Na/c1-10(2,3)8-6-7(11)4-5-9(8)12;;/h4-6,11-12H,1-3H3;;/q;2*+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IJAGWKOPVKCEFT-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.07891825 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H14Na2O2+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=C(C=CC(=C1)O)O.[Na+].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=C(C=CC(=C1)O)O.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.07891825 14 0 0 0 0 0 0 0 3 -1