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3-butyl-4-(3-octadecylsulfanylpropyl)phthalic acid

3-butyl-4-(3-octadecylsulfanylpropyl)phthalic acid

Systemtic Name:3-butyl-4-(3-octadecylsulfanylpropyl)phthalic acid
Openeye Name:3-butyl-4-(3-octadecylsulfanylpropyl)phthalic acid
CAS Name:3-butyl-4-[3-(octadecylthio)propyl]phthalic acid
IUPAC Name:3-butyl-4-(3-octadecylsulfanylpropyl)phthalic acid
Traditional Name:3-butyl-4-[3-(stearylthio)propyl]phthalic acid
Formula: C33H56O4S
MolecularWeight: 548.86034
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCSCCCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CCCC


Isomeric SMILES

CCCCCCCCCCCCCCCCCCSCCCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CCCC


InChI

InChI=1S/C33H56O4S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-38-27-21-22-28-24-25-30(32(34)35)31(33(36)37)29(28)23-6-4-2/h24-25H,3-23,26-27H2,1-2H3,(H,34,35)(H,36,37)


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