2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid

C22H18F4O5S — CID 176604931

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC2)cc(C2CC2)cc1C1CC1
InChIInChI=1S/C22H18F4O5S/c23-16-18(25)21(32(28,29)30)19(26)17(24)20(16)31-22(27)15-13(10-3-4-10)7-12(9-1-2-9)8-14(15)11-5-6-11/h7-11H,1-6H2,(H,28,29,30)
InChIKeyICJMALOUGHBONR-UHFFFAOYSA-N
MW470.44 g/mol
LogP5.34
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid (PubChem CID 176604931) has the molecular formula C22H18F4O5S and a molecular weight of 470.44 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid
PubChem CID176604931
Molecular FormulaC22H18F4O5S
Molecular Weight470.44 g/mol
Exact Mass470.08
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC2)cc(C2CC2)cc1C1CC1
InChIInChI=1S/C22H18F4O5S/c23-16-18(25)21(32(28,29)30)19(26)17(24)20(16)31-22(27)15-13(10-3-4-10)7-12(9-1-2-9)8-14(15)11-5-6-11/h7-11H,1-6H2,(H,28,29,30)
InChIKeyICJMALOUGHBONR-UHFFFAOYSA-N
XLogP5.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid (CID 176604931) is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CC2)cc(C2CC2)cc1C1CC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid?
The InChIKey is ICJMALOUGHBONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4O5S/c23-16-18(25)21(32(28,29)30)19(26)17(24)20(16)31-22(27)15-13(10-3-4-10)7-12(9-1-2-9)8-14(15)11-5-6-11/h7-11H,1-6H2,(H,28,29,30).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid has a molecular weight of 470.44 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 176604931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).