4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

C31H39FO7S — CID 177111356

About 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (PubChem CID 177111356) has the molecular formula C31H39FO7S and a molecular weight of 574.71 g/mol. Its IUPAC name is 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
• PubChem CID: 177111356
• Molecular Formula: C31H39FO7S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.24
• IUPAC Name: 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(F)c(OC(OC2CC3CC2C2CCCC32)C(C)C)c1
• InChI: InChI=1S/C31H39FO7S/c1-16(2)23-15-26(18(5)11-29(23)40(34,35)36)37-30(33)19-9-10-25(32)28(13-19)39-31(17(3)4)38-27-14-20-12-24(27)22-8-6-7-21(20)22/h9-11,13,15-17,20-22,24,27,31H,6-8,12,14H2,1-5H3,(H,34,35,36)
• InChIKey: CPAWPLHEAHHJQS-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The IUPAC name of 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (CID 177111356) is 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.

What is the SMILES notation for 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The canonical SMILES for 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1ccc(F)c(OC(OC2CC3CC2C2CCCC32)C(C)C)c1.

What is the InChIKey of 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The InChIKey is CPAWPLHEAHHJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FO7S/c1-16(2)23-15-26(18(5)11-29(23)40(34,35)36)37-30(33)19-9-10-25(32)28(13-19)39-31(17(3)4)38-27-14-20-12-24(27)22-8-6-7-21(20)22/h9-11,13,15-17,20-22,24,27,31H,6-8,12,14H2,1-5H3,(H,34,35,36).

What are the key properties of 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 574.71 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 177111356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).