1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate

C16H11F5I4NO7S- — CID 164728117

IUPAC1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate
SMILESCC1(COC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)NC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])CCO1
InChIInChI=1S/C16H12F5I4NO7S/c1-14(2-3-33-14)4-32-12(28)6-5(7(22)9(24)10(25)8(6)23)11(27)26-13(15(17,18)19)16(20,21)34(29,30)31/h13H,2-4H2,1H3,(H,26,27)(H,29,30,31)/p-1
InChIKeyDJJOXSIUMAIEQL-UHFFFAOYSA-M
MW963.94 g/mol
LogP4.24
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate (PubChem CID 164728117) has the molecular formula C16H11F5I4NO7S- and a molecular weight of 963.94 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate
PubChem CID164728117
Molecular FormulaC16H11F5I4NO7S-
Molecular Weight963.94 g/mol
Exact Mass963.64
IUPAC Name1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate
SMILESCC1(COC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)NC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])CCO1
InChIInChI=1S/C16H12F5I4NO7S/c1-14(2-3-33-14)4-32-12(28)6-5(7(22)9(24)10(25)8(6)23)11(27)26-13(15(17,18)19)16(20,21)34(29,30)31/h13H,2-4H2,1H3,(H,26,27)(H,29,30,31)/p-1
InChIKeyDJJOXSIUMAIEQL-UHFFFAOYSA-M
XLogP4.24
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500963.94
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate (CID 164728117) is 1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate is CC1(COC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)NC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])CCO1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate?
The InChIKey is DJJOXSIUMAIEQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12F5I4NO7S/c1-14(2-3-33-14)4-32-12(28)6-5(7(22)9(24)10(25)8(6)23)11(27)26-13(15(17,18)19)16(20,21)34(29,30)31/h13H,2-4H2,1H3,(H,26,27)(H,29,30,31)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate has a molecular weight of 963.94 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]amino]propane-1-sulfonate is sourced from PubChem (CID 164728117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).