2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

C11H5ClF6IO5S- — CID 140828202

IUPAC2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)ccc1Cl
InChIInChI=1S/C11H6ClF6IO5S/c12-7-2-1-5(19)3-6(7)8(20)24-9(10(13,14)15,11(16,17)18)4-25(21,22)23/h1-3H,4H2,(H,21,22,23)/p-1
InChIKeyRVAUOUAAKVQHPH-UHFFFAOYSA-M
MW525.57 g/mol
LogP3.51
Rot. Bonds4

About 2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140828202) has the molecular formula C11H5ClF6IO5S- and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140828202
Molecular FormulaC11H5ClF6IO5S-
Molecular Weight525.57 g/mol
Exact Mass524.85
IUPAC Name2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)ccc1Cl
InChIInChI=1S/C11H6ClF6IO5S/c12-7-2-1-5(19)3-6(7)8(20)24-9(10(13,14)15,11(16,17)18)4-25(21,22)23/h1-3H,4H2,(H,21,22,23)/p-1
InChIKeyRVAUOUAAKVQHPH-UHFFFAOYSA-M
XLogP3.51
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (CID 140828202) is 2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)ccc1Cl.
What is the InChIKey of 2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is RVAUOUAAKVQHPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6ClF6IO5S/c12-7-2-1-5(19)3-6(7)8(20)24-9(10(13,14)15,11(16,17)18)4-25(21,22)23/h1-3H,4H2,(H,21,22,23)/p-1.
What are the key properties of 2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 525.57 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140828202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).