1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C26H31F9O7S2 — CID 175782260

About 1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 175782260) has the molecular formula C26H31F9O7S2 and a molecular weight of 690.64 g/mol. Its IUPAC name is 1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
• PubChem CID: 175782260
• Molecular Formula: C26H31F9O7S2
• Molecular Weight: 690.64 g/mol
• Exact Mass: 690.14
• IUPAC Name: 1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
• SMILES: CCCSCCc1ccc(C(OC)(OC)c2ccc(OC)cc2OC)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C22H30O4S.C4HF9O3S/c1-6-14-27-15-13-17-7-9-18(10-8-17)22(25-4,26-5)20-12-11-19(23-2)16-21(20)24-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-12,16H,6,13-15H2,1-5H3;(H,14,15,16)
• InChIKey: BWBIABCXFGGANZ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.64
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?

The IUPAC name of 1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 175782260) is 1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

What is the SMILES notation for 1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?

The canonical SMILES for 1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CCCSCCc1ccc(C(OC)(OC)c2ccc(OC)cc2OC)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?

The InChIKey is BWBIABCXFGGANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S.C4HF9O3S/c1-6-14-27-15-13-17-7-9-18(10-8-17)22(25-4,26-5)20-12-11-19(23-2)16-21(20)24-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-12,16H,6,13-15H2,1-5H3;(H,14,15,16).

What are the key properties of 1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?

1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 690.64 g/mol, XLogP of 7.18, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[dimethoxy-[4-(2-propylsulfanylethyl)phenyl]methyl]-2,4-dimethoxybenzene;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 175782260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).