methyl 2-tert-butylsulfonyloxy-2-iodoacetate

C7H13IO5S — CID 155066634

IUPACmethyl 2-tert-butylsulfonyloxy-2-iodoacetate
SMILESCOC(=O)C(I)OS(=O)(=O)C(C)(C)C
InChIInChI=1S/C7H13IO5S/c1-7(2,3)14(10,11)13-5(8)6(9)12-4/h5H,1-4H3
InChIKeyFUGSEFGUTILCLW-UHFFFAOYSA-N
MW336.15 g/mol
LogP1.07
Rot. Bonds3

About methyl 2-tert-butylsulfonyloxy-2-iodoacetate

methyl 2-tert-butylsulfonyloxy-2-iodoacetate (PubChem CID 155066634) has the molecular formula C7H13IO5S and a molecular weight of 336.15 g/mol. Its IUPAC name is methyl 2-tert-butylsulfonyloxy-2-iodoacetate.

Molecular Properties

Compound Namemethyl 2-tert-butylsulfonyloxy-2-iodoacetate
PubChem CID155066634
Molecular FormulaC7H13IO5S
Molecular Weight336.15 g/mol
Exact Mass335.95
IUPAC Namemethyl 2-tert-butylsulfonyloxy-2-iodoacetate
SMILESCOC(=O)C(I)OS(=O)(=O)C(C)(C)C
InChIInChI=1S/C7H13IO5S/c1-7(2,3)14(10,11)13-5(8)6(9)12-4/h5H,1-4H3
InChIKeyFUGSEFGUTILCLW-UHFFFAOYSA-N
XLogP1.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butylsulfonyloxy-2-iodoacetate?
The IUPAC name of methyl 2-tert-butylsulfonyloxy-2-iodoacetate (CID 155066634) is methyl 2-tert-butylsulfonyloxy-2-iodoacetate.
What is the SMILES notation for methyl 2-tert-butylsulfonyloxy-2-iodoacetate?
The canonical SMILES for methyl 2-tert-butylsulfonyloxy-2-iodoacetate is COC(=O)C(I)OS(=O)(=O)C(C)(C)C.
What is the InChIKey of methyl 2-tert-butylsulfonyloxy-2-iodoacetate?
The InChIKey is FUGSEFGUTILCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO5S/c1-7(2,3)14(10,11)13-5(8)6(9)12-4/h5H,1-4H3.
What are the key properties of methyl 2-tert-butylsulfonyloxy-2-iodoacetate?
methyl 2-tert-butylsulfonyloxy-2-iodoacetate has a molecular weight of 336.15 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butylsulfonyloxy-2-iodoacetate is sourced from PubChem (CID 155066634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).