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4-[3-(2-adamantyl)-4-methoxy-phenyl]carbonylsulfanylbenzoic acid

4-[3-(2-adamantyl)-4-methoxy-phenyl]carbonylsulfanylbenzoic acid

Systemtic Name:4-[3-(2-adamantyl)-4-methoxy-phenyl]carbonylsulfanylbenzoic acid
Openeye Name:4-[3-(2-adamantyl)-4-methoxy-benzoyl]sulfanylbenzoic acid
CAS Name:4-[[[3-(2-adamantyl)-4-methoxyphenyl]-oxomethyl]thio]benzoic acid
IUPAC Name:4-[3-(2-adamantyl)-4-methoxybenzoyl]sulfanylbenzoic acid
Traditional Name:4-[[3-(2-adamantyl)-4-methoxy-benzoyl]thio]benzoic acid
Formula: C25H26O4S
MolecularWeight: 422.53654
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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)SC2=CC=C(C=C2)C(=O)O)C3C4CC5CC(C4)CC3C5


Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)SC2=CC=C(C=C2)C(=O)O)C3C4CC5CC(C4)CC3C5


InChI

InChI=1S/C25H26O4S/c1-29-22-7-4-17(25(28)30-20-5-2-16(3-6-20)24(26)27)13-21(22)23-18-9-14-8-15(11-18)12-19(23)10-14/h2-7,13-15,18-19,23H,8-12H2,1H3,(H,26,27)


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