(2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate

C6H9Br3O3S — CID 161149820

IUPAC(2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate
SMILESCS(=O)(=O)OC(C1CC1)C(Br)(Br)Br
InChIInChI=1S/C6H9Br3O3S/c1-13(10,11)12-5(4-2-3-4)6(7,8)9/h4-5H,2-3H2,1H3
InChIKeyUONJPBOLXVFZAJ-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.58
Rot. Bonds3

About (2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate

(2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate (PubChem CID 161149820) has the molecular formula C6H9Br3O3S and a molecular weight of 400.91 g/mol. Its IUPAC name is (2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate.

Molecular Properties

Compound Name(2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate
PubChem CID161149820
Molecular FormulaC6H9Br3O3S
Molecular Weight400.91 g/mol
Exact Mass397.78
IUPAC Name(2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate
SMILESCS(=O)(=O)OC(C1CC1)C(Br)(Br)Br
InChIInChI=1S/C6H9Br3O3S/c1-13(10,11)12-5(4-2-3-4)6(7,8)9/h4-5H,2-3H2,1H3
InChIKeyUONJPBOLXVFZAJ-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate?
The IUPAC name of (2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate (CID 161149820) is (2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate.
What is the SMILES notation for (2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate?
The canonical SMILES for (2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate is CS(=O)(=O)OC(C1CC1)C(Br)(Br)Br.
What is the InChIKey of (2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate?
The InChIKey is UONJPBOLXVFZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br3O3S/c1-13(10,11)12-5(4-2-3-4)6(7,8)9/h4-5H,2-3H2,1H3.
What are the key properties of (2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate?
(2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate has a molecular weight of 400.91 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-tribromo-1-cyclopropylethyl) methanesulfonate is sourced from PubChem (CID 161149820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).