2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid

C25H13F3I6O9S — CID 134237652

IUPAC2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1)C(F)(F)F
InChIInChI=1S/C25H13F3I6O9S/c1-24(25(26,27)28,9-44(38,39)40)43-23(37)12-3-10(21(35)41-19-15(31)5-13(29)6-16(19)32)2-11(4-12)22(36)42-20-17(33)7-14(30)8-18(20)34/h2-8H,9H2,1H3,(H,38,39,40)
InChIKeyDBZSJMJZLSFBRO-UHFFFAOYSA-N
MW1307.85 g/mol
LogP8.12
Rot. Bonds8

About 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid (PubChem CID 134237652) has the molecular formula C25H13F3I6O9S and a molecular weight of 1307.85 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
PubChem CID134237652
Molecular FormulaC25H13F3I6O9S
Molecular Weight1307.85 g/mol
Exact Mass1307.45
IUPAC Name2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1)C(F)(F)F
InChIInChI=1S/C25H13F3I6O9S/c1-24(25(26,27)28,9-44(38,39)40)43-23(37)12-3-10(21(35)41-19-15(31)5-13(29)6-16(19)32)2-11(4-12)22(36)42-20-17(33)7-14(30)8-18(20)34/h2-8H,9H2,1H3,(H,38,39,40)
InChIKeyDBZSJMJZLSFBRO-UHFFFAOYSA-N
XLogP8.12
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.85
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid (CID 134237652) is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid is CC(CS(=O)(=O)O)(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1)C(F)(F)F.
What is the InChIKey of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
The InChIKey is DBZSJMJZLSFBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F3I6O9S/c1-24(25(26,27)28,9-44(38,39)40)43-23(37)12-3-10(21(35)41-19-15(31)5-13(29)6-16(19)32)2-11(4-12)22(36)42-20-17(33)7-14(30)8-18(20)34/h2-8H,9H2,1H3,(H,38,39,40).
What are the key properties of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid has a molecular weight of 1307.85 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 134237652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).