hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid

C94H80F6O28S — CID 157127959

About hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid

hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid (PubChem CID 157127959) has the molecular formula C94H80F6O28S and a molecular weight of 1803.70 g/mol. Its IUPAC name is hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid.

Molecular Properties

• Compound Name: hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid
• PubChem CID: 157127959
• Molecular Formula: C94H80F6O28S
• Molecular Weight: 1803.70 g/mol
• Exact Mass: 1802.45
• IUPAC Name: hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid
• SMILES: Cc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1.Cc1ccc(C(=O)c2ccc(C)c(C(=O)O)c2)cc1.Cc1ccc(C(c2ccc(C)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(C)c(C(=O)O)c1.Cc1ccc(Oc2ccc(C)c(C(=O)O)c2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)c(C(=O)O)c2)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C18H14F6O2.C16H14O3.C15H14O4S.C15H14O3.C15H14O2.C9H10O2.6CO2/c1-10-3-6-12(7-4-10)16(17(19,20)21,18(22,23)24)13-8-5-11(2)14(9-13)15(25)26;1-10-3-6-12(7-4-10)15(17)13-8-5-11(2)14(9-13)16(18)19;1-10-3-6-12(7-4-10)20(18,19)13-8-5-11(2)14(9-13)15(16)17;1-10-3-6-12(7-4-10)18-13-8-5-11(2)14(9-13)15(16)17;1-10-3-6-12(7-4-10)13-8-5-11(2)14(9-13)15(16)17;1-6-3-4-7(2)8(5-6)9(10)11;6*2-1-3/h3-9H,1-2H3,(H,25,26);3-9H,1-2H3,(H,18,19);3-9H,1-2H3,(H,16,17);3-9H,1-2H3,(H,16,17);3-9H,1-2H3,(H,16,17);3-5H,1-2H3,(H,10,11)
• InChIKey: AISLZZUXHPUFJB-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 489.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1803.70
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid?

The IUPAC name of hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid (CID 157127959) is hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid.

What is the SMILES notation for hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid?

The canonical SMILES for hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid is Cc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1.Cc1ccc(C(=O)c2ccc(C)c(C(=O)O)c2)cc1.Cc1ccc(C(c2ccc(C)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(C)c(C(=O)O)c1.Cc1ccc(Oc2ccc(C)c(C(=O)O)c2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)c(C(=O)O)c2)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid?

The InChIKey is AISLZZUXHPUFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O2.C16H14O3.C15H14O4S.C15H14O3.C15H14O2.C9H10O2.6CO2/c1-10-3-6-12(7-4-10)16(17(19,20)21,18(22,23)24)13-8-5-11(2)14(9-13)15(25)26;1-10-3-6-12(7-4-10)15(17)13-8-5-11(2)14(9-13)16(18)19;1-10-3-6-12(7-4-10)20(18,19)13-8-5-11(2)14(9-13)15(16)17;1-10-3-6-12(7-4-10)18-13-8-5-11(2)14(9-13)15(16)17;1-10-3-6-12(7-4-10)13-8-5-11(2)14(9-13)15(16)17;1-6-3-4-7(2)8(5-6)9(10)11;6*2-1-3/h3-9H,1-2H3,(H,25,26);3-9H,1-2H3,(H,18,19);3-9H,1-2H3,(H,16,17);3-9H,1-2H3,(H,16,17);3-9H,1-2H3,(H,16,17);3-5H,1-2H3,(H,10,11);;;;;;.

What are the key properties of hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid?

hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid has a molecular weight of 1803.70 g/mol, XLogP of 17.44, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(carbon dioxide);2,5-dimethylbenzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-2-methylbenzoic acid;2-methyl-5-(4-methylbenzoyl)benzoic acid;2-methyl-5-(4-methylphenoxy)benzoic acid;2-methyl-5-(4-methylphenyl)benzoic acid;2-methyl-5-(4-methylphenyl)sulfonylbenzoic acid is sourced from PubChem (CID 157127959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).