10219767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 10 7 19 8 20 9 21 13 22 13 8 9 14 10 15 12 16 11 17 12 13 18 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 7 2 8 9 14 1 1 8 3 7 10 15 1 1 9 4 7 12 16 1 1 10 1 11 8 17 2 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 2 3.732 2 5.4641 4.5981 2.866 3.732 2.866 4.5981 2.866 3.732 4.5981 3.732 4.269 2.866 5.135 2.866 5.135 4.269 2 6.001 4.5981 0.595 -2.405 -1.405 -1.405 2.095 2.095 -1.405 -0.905 -0.905 0.095 0.595 0.095 1.595 -1.715 -1.525 -0.595 0.715 0.405 -2.715 -2.025 -1.095 2.715 5 6 5 5 7 8 9 10 2 3 4 1 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 251 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371C0603900000000000000000000000000000000000000200000000000000000000000001B00000800000C14A08002000800000200880220D2080000000020000000080100004801141200010000500005C000091183CAEC24C000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R,5S,6S)-6-fluoro-3,4,5-trihydroxy-cyclohexene-1-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R,5S,6S)-6-fluoro-3,4,5-trihydroxy-1-cyclohexenecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-6-fluoro-3,4,5-trihydroxycyclohexene-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R,5S,6S)-6-fluoro-3,4,5-trihydroxycyclohexene-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R,5S,6S)-6-fluoranyl-3,4,5-tris(oxidanyl)cyclohexene-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R,5S,6S)-6-fluoro-3,4,5-trihydroxy-cyclohexene-1-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H9FO5/c8-4-2(7(12)13)1-3(9)5(10)6(4)11/h1,3-6,9-11H,(H,12,13)/t3-,4+,5-,6-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XFSMSJCDVCOESF-JGWLITMVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.04340155 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H9FO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.14 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(C(C(C(C1O)O)O)F)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)F)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.04340155 13 4 4 0 0 0 0 0 1 -1