2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid

C30H24F4O7S — CID 176874350

About 2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid (PubChem CID 176874350) has the molecular formula C30H24F4O7S and a molecular weight of 604.57 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid
• PubChem CID: 176874350
• Molecular Formula: C30H24F4O7S
• Molecular Weight: 604.57 g/mol
• Exact Mass: 604.12
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid
• SMILES: CC1(OC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)CCCC1
• InChI: InChI=1S/C30H24F4O7S/c1-30(12-6-7-13-30)41-29(36)21-19-16-10-4-2-8-14(16)18(15-9-3-5-11-17(15)19)20(21)28(35)40-26-22(31)24(33)27(42(37,38)39)25(34)23(26)32/h2-5,8-11,18-21H,6-7,12-13H2,1H3,(H,37,38,39)
• InChIKey: HPNKGVKLZIFMJL-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.57
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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 2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid (CID 176874350) is 2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid is CC1(OC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)CCCC1.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid?

The InChIKey is HPNKGVKLZIFMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4O7S/c1-30(12-6-7-13-30)41-29(36)21-19-16-10-4-2-8-14(16)18(15-9-3-5-11-17(15)19)20(21)28(35)40-26-22(31)24(33)27(42(37,38)39)25(34)23(26)32/h2-5,8-11,18-21H,6-7,12-13H2,1H3,(H,37,38,39).

What are the key properties of 2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid?

2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid has a molecular weight of 604.57 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[16-(1-methylcyclopentyl)oxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176874350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).