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calcium 3,5-bis(2-methylpropoxycarbonyl)benzenesulfonic acid

calcium 3,5-bis(2-methylpropoxycarbonyl)benzenesulfonic acid

Systemtic Name:calcium 3,5-bis(2-methylpropoxycarbonyl)benzenesulfonic acid
Openeye Name:calcium 3,5-bis(isobutoxycarbonyl)benzenesulfonic acid
CAS Name:calcium 3,5-bis[2-methylpropoxy(oxo)methyl]benzenesulfonic acid
IUPAC Name:calcium 3,5-bis(2-methylpropoxycarbonyl)benzenesulfonic acid
Traditional Name:calcium 3,5-bis(isobutoxycarbonyl)besylic acid
Formula: C16H22CaO7S+2
MolecularWeight: 398.48468
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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)OCC(C)C.[Ca+2]


Isomeric SMILES

CC(C)COC(=O)C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)OCC(C)C.[Ca+2]


InChI

InChI=1S/C16H22O7S.Ca/c1-10(2)8-22-15(17)12-5-13(16(18)23-9-11(3)4)7-14(6-12)24(19,20)21;/h5-7,10-11H,8-9H2,1-4H3,(H,19,20,21);/q;+2


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