methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate

C7H12INO4S — CID 103493669

IUPACmethyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate
SMILESCOC(=O)C(I)CNS(=O)(=O)C1CC1
InChIInChI=1S/C7H12INO4S/c1-13-7(10)6(8)4-9-14(11,12)5-2-3-5/h5-6,9H,2-4H2,1H3
InChIKeyZMGXKLWSOKABOY-UHFFFAOYSA-N
MW333.15 g/mol
LogP0.04
Rot. Bonds5

About methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate

methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate (PubChem CID 103493669) has the molecular formula C7H12INO4S and a molecular weight of 333.15 g/mol. Its IUPAC name is methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate
PubChem CID103493669
Molecular FormulaC7H12INO4S
Molecular Weight333.15 g/mol
Exact Mass332.95
IUPAC Namemethyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate
SMILESCOC(=O)C(I)CNS(=O)(=O)C1CC1
InChIInChI=1S/C7H12INO4S/c1-13-7(10)6(8)4-9-14(11,12)5-2-3-5/h5-6,9H,2-4H2,1H3
InChIKeyZMGXKLWSOKABOY-UHFFFAOYSA-N
XLogP0.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate?
The IUPAC name of methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate (CID 103493669) is methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate.
What is the SMILES notation for methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate?
The canonical SMILES for methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate is COC(=O)C(I)CNS(=O)(=O)C1CC1.
What is the InChIKey of methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate?
The InChIKey is ZMGXKLWSOKABOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12INO4S/c1-13-7(10)6(8)4-9-14(11,12)5-2-3-5/h5-6,9H,2-4H2,1H3.
What are the key properties of methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate?
methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate has a molecular weight of 333.15 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate is sourced from PubChem (CID 103493669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).