1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid

C31H13F2I9O11S — CID 134237595

IUPAC1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C31H13F2I9O11S/c1-10(31(32,33)54(47,48)49)50-27(43)14-8-16(29(45)52-25-20(39)4-12(35)5-21(25)40)17(30(46)53-26-22(41)6-13(36)7-23(26)42)9-15(14)28(44)51-24-18(37)2-11(34)3-19(24)38/h2-10H,1H3,(H,47,48,49)
InChIKeyHLSXZEOGKHEPCY-UHFFFAOYSA-N
MW1773.63 g/mol
LogP10.81
Rot. Bonds10

About 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid (PubChem CID 134237595) has the molecular formula C31H13F2I9O11S and a molecular weight of 1773.63 g/mol. Its IUPAC name is 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid
PubChem CID134237595
Molecular FormulaC31H13F2I9O11S
Molecular Weight1773.63 g/mol
Exact Mass1773.15
IUPAC Name1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C31H13F2I9O11S/c1-10(31(32,33)54(47,48)49)50-27(43)14-8-16(29(45)52-25-20(39)4-12(35)5-21(25)40)17(30(46)53-26-22(41)6-13(36)7-23(26)42)9-15(14)28(44)51-24-18(37)2-11(34)3-19(24)38/h2-10H,1H3,(H,47,48,49)
InChIKeyHLSXZEOGKHEPCY-UHFFFAOYSA-N
XLogP10.81
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001773.63
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid (CID 134237595) is 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid is CC(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid?
The InChIKey is HLSXZEOGKHEPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H13F2I9O11S/c1-10(31(32,33)54(47,48)49)50-27(43)14-8-16(29(45)52-25-20(39)4-12(35)5-21(25)40)17(30(46)53-26-22(41)6-13(36)7-23(26)42)9-15(14)28(44)51-24-18(37)2-11(34)3-19(24)38/h2-10H,1H3,(H,47,48,49).
What are the key properties of 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 1773.63 g/mol, XLogP of 10.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).