2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C11H7BrF2I2O7S — CID 159659769

IUPAC2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(Br)C(=O)Oc1cc(I)c(OC(=O)C(F)(F)S(=O)(=O)O)cc1I
InChIInChI=1S/C11H7BrF2I2O7S/c1-4(12)9(17)22-7-2-6(16)8(3-5(7)15)23-10(18)11(13,14)24(19,20)21/h2-4H,1H3,(H,19,20,21)
InChIKeyRSEBDTLAINOUEE-UHFFFAOYSA-N
MW654.94 g/mol
LogP2.97
Rot. Bonds5

About 2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 159659769) has the molecular formula C11H7BrF2I2O7S and a molecular weight of 654.94 g/mol. Its IUPAC name is 2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID159659769
Molecular FormulaC11H7BrF2I2O7S
Molecular Weight654.94 g/mol
Exact Mass653.72
IUPAC Name2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(Br)C(=O)Oc1cc(I)c(OC(=O)C(F)(F)S(=O)(=O)O)cc1I
InChIInChI=1S/C11H7BrF2I2O7S/c1-4(12)9(17)22-7-2-6(16)8(3-5(7)15)23-10(18)11(13,14)24(19,20)21/h2-4H,1H3,(H,19,20,21)
InChIKeyRSEBDTLAINOUEE-UHFFFAOYSA-N
XLogP2.97
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.94
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 159659769) is 2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC(Br)C(=O)Oc1cc(I)c(OC(=O)C(F)(F)S(=O)(=O)O)cc1I.
What is the InChIKey of 2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is RSEBDTLAINOUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2I2O7S/c1-4(12)9(17)22-7-2-6(16)8(3-5(7)15)23-10(18)11(13,14)24(19,20)21/h2-4H,1H3,(H,19,20,21).
What are the key properties of 2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 654.94 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromopropanoyloxy)-2,5-diiodophenoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 159659769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).