4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxynaphthalene-1-sulfonic acid

C31H33FO7S — CID 177111113

About 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxynaphthalene-1-sulfonic acid

4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxynaphthalene-1-sulfonic acid (PubChem CID 177111113) has the molecular formula C31H33FO7S and a molecular weight of 568.66 g/mol. Its IUPAC name is 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxynaphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxynaphthalene-1-sulfonic acid
• PubChem CID: 177111113
• Molecular Formula: C31H33FO7S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.19
• IUPAC Name: 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxynaphthalene-1-sulfonic acid
• SMILES: CC(C)C(Oc1cc(C(=O)Oc2ccc(S(=O)(=O)O)c3ccccc23)ccc1F)OC1CC2CC1C1CCCC21
• InChI: InChI=1S/C31H33FO7S/c1-17(2)31(38-27-16-19-14-24(27)21-9-5-8-20(19)21)39-28-15-18(10-11-25(28)32)30(33)37-26-12-13-29(40(34,35)36)23-7-4-3-6-22(23)26/h3-4,6-7,10-13,15,17,19-21,24,27,31H,5,8-9,14,16H2,1-2H3,(H,34,35,36)
• InChIKey: VSHPJOCGVWCKNZ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	6.65
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]oxynaphthalene-1-sulfonic acid?

The IUPAC name of 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxynaphthalene-1-sulfonic acid (CID 177111113) is 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxynaphthalene-1-sulfonic acid.

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

The canonical SMILES for 4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxynaphthalene-1-sulfonic acid is CC(C)C(Oc1cc(C(=O)Oc2ccc(S(=O)(=O)O)c3ccccc23)ccc1F)OC1CC2CC1C1CCCC21.

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

The InChIKey is VSHPJOCGVWCKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FO7S/c1-17(2)31(38-27-16-19-14-24(27)21-9-5-8-20(19)21)39-28-15-18(10-11-25(28)32)30(33)37-26-12-13-29(40(34,35)36)23-7-4-3-6-22(23)26/h3-4,6-7,10-13,15,17,19-21,24,27,31H,5,8-9,14,16H2,1-2H3,(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]oxynaphthalene-1-sulfonic acid?

4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxynaphthalene-1-sulfonic acid has a molecular weight of 568.66 g/mol, XLogP of 6.65, 8 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]oxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 177111113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).