4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

C34H35FO8S — CID 177111688

About 4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (PubChem CID 177111688) has the molecular formula C34H35FO8S and a molecular weight of 622.71 g/mol. Its IUPAC name is 4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
• PubChem CID: 177111688
• Molecular Formula: C34H35FO8S
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.20
• IUPAC Name: 4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
• SMILES: CCC1(OC(=O)Oc2cc3ccc(C(=O)Oc4ccc(S(=O)(=O)O)c5c4CCCC5)cc3cc2F)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C34H35FO8S/c1-2-34(24-12-19-11-20(14-24)15-25(34)13-19)43-33(37)42-30-18-21-7-8-22(16-23(21)17-28(30)35)32(36)41-29-9-10-31(44(38,39)40)27-6-4-3-5-26(27)29/h7-10,16-20,24-25H,2-6,11-15H2,1H3,(H,38,39,40)
• InChIKey: BSAIXTIVKBLDSH-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?

The IUPAC name of 4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (CID 177111688) is 4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.

What is the SMILES notation for 4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?

The canonical SMILES for 4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is CCC1(OC(=O)Oc2cc3ccc(C(=O)Oc4ccc(S(=O)(=O)O)c5c4CCCC5)cc3cc2F)C2CC3CC(C2)CC1C3.

What is the InChIKey of 4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?

The InChIKey is BSAIXTIVKBLDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FO8S/c1-2-34(24-12-19-11-20(14-24)15-25(34)13-19)43-33(37)42-30-18-21-7-8-22(16-23(21)17-28(30)35)32(36)41-29-9-10-31(44(38,39)40)27-6-4-3-5-26(27)29/h7-10,16-20,24-25H,2-6,11-15H2,1H3,(H,38,39,40).

What are the key properties of 4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?

4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid has a molecular weight of 622.71 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-7-fluoronaphthalene-2-carbonyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 177111688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).