2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C18H19F3I2O9S — CID 158042636

IUPAC2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCC(=O)Oc1c(I)cc(I)cc1C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C18H19F3I2O9S/c1-4-17(2,3)16(26)30-7-13(24)32-14-10(5-9(22)6-11(14)23)15(25)31-12(18(19,20)21)8-33(27,28)29/h5-6,12H,4,7-8H2,1-3H3,(H,27,28,29)
InChIKeyWJBHNKAZYYMLNX-UHFFFAOYSA-N
MW722.21 g/mol
LogP3.76
Rot. Bonds9

About 2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 158042636) has the molecular formula C18H19F3I2O9S and a molecular weight of 722.21 g/mol. Its IUPAC name is 2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID158042636
Molecular FormulaC18H19F3I2O9S
Molecular Weight722.21 g/mol
Exact Mass721.88
IUPAC Name2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCC(=O)Oc1c(I)cc(I)cc1C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C18H19F3I2O9S/c1-4-17(2,3)16(26)30-7-13(24)32-14-10(5-9(22)6-11(14)23)15(25)31-12(18(19,20)21)8-33(27,28)29/h5-6,12H,4,7-8H2,1-3H3,(H,27,28,29)
InChIKeyWJBHNKAZYYMLNX-UHFFFAOYSA-N
XLogP3.76
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.21
LogP ≤ 53.76
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-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 158042636) is 2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is CCC(C)(C)C(=O)OCC(=O)Oc1c(I)cc(I)cc1C(=O)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is WJBHNKAZYYMLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3I2O9S/c1-4-17(2,3)16(26)30-7-13(24)32-14-10(5-9(22)6-11(14)23)15(25)31-12(18(19,20)21)8-33(27,28)29/h5-6,12H,4,7-8H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 722.21 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 158042636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).