2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C21H18F3I3O7S — CID 134237592

IUPAC2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCC(C)(C)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C21H18F3I3O7S/c1-20(2,3)10-4-5-12(18(28)34-17-14(26)7-11(25)8-15(17)27)13(6-10)19(29)33-16(21(22,23)24)9-35(30,31)32/h4-8,16H,9H2,1-3H3,(H,30,31,32)
InChIKeyNVNYILUBOPTHLB-UHFFFAOYSA-N
MW852.14 g/mol
LogP5.99
Rot. Bonds6

About 2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 134237592) has the molecular formula C21H18F3I3O7S and a molecular weight of 852.14 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID134237592
Molecular FormulaC21H18F3I3O7S
Molecular Weight852.14 g/mol
Exact Mass851.79
IUPAC Name2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCC(C)(C)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C21H18F3I3O7S/c1-20(2,3)10-4-5-12(18(28)34-17-14(26)7-11(25)8-15(17)27)13(6-10)19(29)33-16(21(22,23)24)9-35(30,31)32/h4-8,16H,9H2,1-3H3,(H,30,31,32)
InChIKeyNVNYILUBOPTHLB-UHFFFAOYSA-N
XLogP5.99
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.14
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 134237592) is 2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is CC(C)(C)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1.
What is the InChIKey of 2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is NVNYILUBOPTHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3I3O7S/c1-20(2,3)10-4-5-12(18(28)34-17-14(26)7-11(25)8-15(17)27)13(6-10)19(29)33-16(21(22,23)24)9-35(30,31)32/h4-8,16H,9H2,1-3H3,(H,30,31,32).
What are the key properties of 2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 852.14 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 134237592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).