2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate

C30H29F4O7S- — CID 176604625

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4CCC3O4)cc(C3CC4CCC3O4)cc2C2CC3CCC2O3)c(F)c1F
InChIInChI=1S/C30H30F4O7S/c31-24-26(33)30(42(35,36)37)27(34)25(32)29(24)41-28-19(17-10-14-2-5-22(17)39-14)7-12(16-9-13-1-4-21(16)38-13)8-20(28)18-11-15-3-6-23(18)40-15/h7-8,13-18,21-23H,1-6,9-11H2,(H,35,36,37)/p-1
InChIKeyMAHLKUSJAYMWEM-UHFFFAOYSA-M
MW609.61 g/mol
LogP6.04
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate (PubChem CID 176604625) has the molecular formula C30H29F4O7S- and a molecular weight of 609.61 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate
PubChem CID176604625
Molecular FormulaC30H29F4O7S-
Molecular Weight609.61 g/mol
Exact Mass609.16
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4CCC3O4)cc(C3CC4CCC3O4)cc2C2CC3CCC2O3)c(F)c1F
InChIInChI=1S/C30H30F4O7S/c31-24-26(33)30(42(35,36)37)27(34)25(32)29(24)41-28-19(17-10-14-2-5-22(17)39-14)7-12(16-9-13-1-4-21(16)38-13)8-20(28)18-11-15-3-6-23(18)40-15/h7-8,13-18,21-23H,1-6,9-11H2,(H,35,36,37)/p-1
InChIKeyMAHLKUSJAYMWEM-UHFFFAOYSA-M
XLogP6.04
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate (CID 176604625) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4CCC3O4)cc(C3CC4CCC3O4)cc2C2CC3CCC2O3)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate?
The InChIKey is MAHLKUSJAYMWEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30F4O7S/c31-24-26(33)30(42(35,36)37)27(34)25(32)29(24)41-28-19(17-10-14-2-5-22(17)39-14)7-12(16-9-13-1-4-21(16)38-13)8-20(28)18-11-15-3-6-23(18)40-15/h7-8,13-18,21-23H,1-6,9-11H2,(H,35,36,37)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate has a molecular weight of 609.61 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate is sourced from PubChem (CID 176604625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).