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calcium 2-icosyl-3-propan-2-yl-benzenesulfonate

calcium 2-icosyl-3-propan-2-yl-benzenesulfonate

Systemtic Name:calcium 2-icosyl-3-propan-2-yl-benzenesulfonate
Openeye Name:calcium 2-icosyl-3-isopropyl-benzenesulfonate
CAS Name:calcium 2-eicosyl-3-propan-2-ylbenzenesulfonate
IUPAC Name:calcium 2-icosyl-3-propan-2-ylbenzenesulfonate
Traditional Name:calcium 2-arachyl-3-isopropyl-besylate
Formula: C58H102CaO6S2
MolecularWeight: 999.63488
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)[O-])C(C)C.CCCCCCCCCCCCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)[O-])C(C)C.[Ca+2]


Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)[O-])C(C)C.CCCCCCCCCCCCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)[O-])C(C)C.[Ca+2]


InChI

InChI=1S/2C29H52O3S.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-27(26(2)3)24-22-25-29(28)33(30,31)32;/h2*22,24-26H,4-21,23H2,1-3H3,(H,30,31,32);/q;;+2/p-2


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