1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid

C15H18F2INO7S — CID 164728165

IUPAC1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)cc1I
InChIInChI=1S/C15H18F2INO7S/c1-14(2,3)26-13(21)19(4)11-6-5-9(7-10(11)18)12(20)25-8-15(16,17)27(22,23)24/h5-7H,8H2,1-4H3,(H,22,23,24)
InChIKeyDUFNCWHUZNBMRZ-UHFFFAOYSA-N
MW521.28 g/mol
LogP3.30
Rot. Bonds5

About 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid

1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid (PubChem CID 164728165) has the molecular formula C15H18F2INO7S and a molecular weight of 521.28 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid
PubChem CID164728165
Molecular FormulaC15H18F2INO7S
Molecular Weight521.28 g/mol
Exact Mass520.98
IUPAC Name1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)cc1I
InChIInChI=1S/C15H18F2INO7S/c1-14(2,3)26-13(21)19(4)11-6-5-9(7-10(11)18)12(20)25-8-15(16,17)27(22,23)24/h5-7H,8H2,1-4H3,(H,22,23,24)
InChIKeyDUFNCWHUZNBMRZ-UHFFFAOYSA-N
XLogP3.30
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid (CID 164728165) is 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid is CN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)cc1I.
What is the InChIKey of 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid?
The InChIKey is DUFNCWHUZNBMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2INO7S/c1-14(2,3)26-13(21)19(4)11-6-5-9(7-10(11)18)12(20)25-8-15(16,17)27(22,23)24/h5-7H,8H2,1-4H3,(H,22,23,24).
What are the key properties of 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid?
1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid has a molecular weight of 521.28 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 164728165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).