4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C31H34F4O8S — CID 177097770

About 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 177097770) has the molecular formula C31H34F4O8S and a molecular weight of 642.66 g/mol. Its IUPAC name is 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 177097770
• Molecular Formula: C31H34F4O8S
• Molecular Weight: 642.66 g/mol
• Exact Mass: 642.19
• IUPAC Name: 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CCOC(C)Oc1ccc(C(C)CC(CC(CC)C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C31H34F4O8S/c1-5-19(31(37)43-29-25(32)27(34)30(44(38,39)40)28(35)26(29)33)16-22(21-7-11-23(36)12-8-21)15-17(3)20-9-13-24(14-10-20)42-18(4)41-6-2/h7-14,17-19,22,36H,5-6,15-16H2,1-4H3,(H,38,39,40)
• InChIKey: CTIGCTLVVFEOEX-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

The IUPAC name of 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 177097770) is 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

What is the SMILES notation for 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

The canonical SMILES for 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is CCOC(C)Oc1ccc(C(C)CC(CC(CC)C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c2ccc(O)cc2)cc1.

What is the InChIKey of 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is CTIGCTLVVFEOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4O8S/c1-5-19(31(37)43-29-25(32)27(34)30(44(38,39)40)28(35)26(29)33)16-22(21-7-11-23(36)12-8-21)15-17(3)20-9-13-24(14-10-20)42-18(4)41-6-2/h7-14,17-19,22,36H,5-6,15-16H2,1-4H3,(H,38,39,40).

What are the key properties of 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 642.66 g/mol, XLogP of 7.26, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)heptanoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 177097770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).