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Cyclohexaneacetic acid, 2-ethylidene-.alpha.-(phenylsulfonyl)-, methyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Cyclohexaneacetic acid, 2-ethylidene-.alpha.-(phenylsulfonyl)-, methyl ester
SpectraBase Compound ID 9TLQ3g6Fqbd
InChI InChI=1S/C17H22O4S/c1-21-17(18)16(13-12-14-8-4-2-5-9-14)22(19,20)15-10-6-3-7-11-15/h3,6-7,10-12,16H,2,4-5,8-9,13H2,1H3
InChIKey DIMYSZQTQRGFLF-UHFFFAOYSA-N
Mol Weight 322.42 g/mol
Molecular Formula C17H22O4S
Exact Mass 322.12388 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4QnUULg34d2
Name Cyclohexaneacetic acid, 2-ethylidene-.alpha.-(phenylsulfonyl)-, methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 322.123880358 u
Formula C17H22O4S
InChI InChI=1S/C17H22O4S/c1-21-17(18)16(13-12-14-8-4-2-5-9-14)22(19,20)15-10-6-3-7-11-15/h3,6-7,10-12,16H,2,4-5,8-9,13H2,1H3
InChIKey DIMYSZQTQRGFLF-UHFFFAOYSA-N
Molecular Weight 322.419 g/mol
SMILES C(S(=O)(=O)C1=CC=CC=C1)(C(=O)OC)CC=C1CCCCC1