Synonyms
130225-27-3;
IUPAC Name
cyclopenta-1,3-diene;1-[(S)-cyclopenta-1,3-dien-1-ylsulfinyl]-4-methylbenzene;iron(2+);
Molecular Weight
324.219g/mol
Molecular Formula
C17H16FeOS;
Canonical SMILES
CC1=CC=C(C=C1)S(=O)C2=CC=C[CH-]2.[CH-]1C=CC=C1.[Fe+2];
InChI
InChI=1S/C12H11OS.C5H5.Fe/c1-10-6-8-12(9-7-10)14(13)11-4-2-3-5-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q2*-1;+2/t14-;;/m0../s1;
InChI Key
QAAXXGKGRWQHLR-UTLKBRERSA-N;
Complexity
270
Covalently-Bonded Unit Count
3
Defined Atom Stereocenter Count
1
Exact Mass
324.027g/mol
H-Bond Acceptor
4
Heavy Atom Count
20
Monoisotopic Mass
324.027g/mol
Rotatable Bond Count
2
Topological Polar Surface Area
36.3A^2
