trifluoromethyl bromo-chloro-iodomethanesulfonate

C2BrClF3IO3S — CID 158307572

IUPACtrifluoromethyl bromo-chloro-iodomethanesulfonate
SMILESO=S(=O)(OC(F)(F)F)C(Cl)(Br)I
InChIInChI=1S/C2BrClF3IO3S/c3-1(4,8)12(9,10)11-2(5,6)7
InChIKeyGNGRSDVHKLCEDQ-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.53
Rot. Bonds2

About trifluoromethyl bromo-chloro-iodomethanesulfonate

trifluoromethyl bromo-chloro-iodomethanesulfonate (PubChem CID 158307572) has the molecular formula C2BrClF3IO3S and a molecular weight of 403.34 g/mol. Its IUPAC name is trifluoromethyl bromo-chloro-iodomethanesulfonate.

Molecular Properties

Compound Nametrifluoromethyl bromo-chloro-iodomethanesulfonate
PubChem CID158307572
Molecular FormulaC2BrClF3IO3S
Molecular Weight403.34 g/mol
Exact Mass401.74
IUPAC Nametrifluoromethyl bromo-chloro-iodomethanesulfonate
SMILESO=S(=O)(OC(F)(F)F)C(Cl)(Br)I
InChIInChI=1S/C2BrClF3IO3S/c3-1(4,8)12(9,10)11-2(5,6)7
InChIKeyGNGRSDVHKLCEDQ-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 trifluoromethyl bromo-chloro-iodomethanesulfonate?
The IUPAC name of trifluoromethyl bromo-chloro-iodomethanesulfonate (CID 158307572) is trifluoromethyl bromo-chloro-iodomethanesulfonate.
What is the SMILES notation for trifluoromethyl bromo-chloro-iodomethanesulfonate?
The canonical SMILES for trifluoromethyl bromo-chloro-iodomethanesulfonate is O=S(=O)(OC(F)(F)F)C(Cl)(Br)I.
What is the InChIKey of trifluoromethyl bromo-chloro-iodomethanesulfonate?
The InChIKey is GNGRSDVHKLCEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2BrClF3IO3S/c3-1(4,8)12(9,10)11-2(5,6)7.
What are the key properties of trifluoromethyl bromo-chloro-iodomethanesulfonate?
trifluoromethyl bromo-chloro-iodomethanesulfonate has a molecular weight of 403.34 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl bromo-chloro-iodomethanesulfonate is sourced from PubChem (CID 158307572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).