4-methylbenzenesulfonate; methylcyclopentane; molybdenum(3+); dihydrate

Systemtic Name: 4-methylbenzenesulfonate; methylcyclopentane; molybdenum(3+); dihydrate Openeye Name: 4-methylbenzenesulfonate; methylcyclopentane; molybdenum(3+); dihydrate CAS Name: 4-methylbenzenesulfonate; methylcyclopentane; molybdenum(3+); dihydrate IUPAC Name: 4-methylbenzenesulfonate; methylcyclopentane; molybdenum(3+); dihydrate Traditional Name: methylcyclopentane; molybdenum(3+); ditosylate; dihydrate Formula: C38H46Mo2O8S2+4 MolecularWeight: 886.77704

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.O.O.[Mo+3].[Mo+3]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.O.O.[Mo+3].[Mo+3]

InChI

InChI=1S/2C7H8O3S.4C6H7.2Mo.2H2O/c2*1-6-2-4-7(5-3-6)11(8,9)10;4*1-6-4-2-3-5-6;;;;/h2*2-5H,1H3,(H,8,9,10);4*2-5H,1H3;;;2*1H2/q;;;;;;2*+3;;/p-2