(2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate

C5H9F3O5S2 — CID 129057987

IUPAC(2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate
SMILESCS(=O)(=O)OCC(F)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C5H9F3O5S2/c1-14(9,10)5(7,8)4(6)3-13-15(2,11)12/h4H,3H2,1-2H3
InChIKeyXPIVTXJHWYZUNB-UHFFFAOYSA-N
MW270.25 g/mol
LogP-0.06
Rot. Bonds5

About (2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate

(2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate (PubChem CID 129057987) has the molecular formula C5H9F3O5S2 and a molecular weight of 270.25 g/mol. Its IUPAC name is (2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate.

Molecular Properties

Compound Name(2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate
PubChem CID129057987
Molecular FormulaC5H9F3O5S2
Molecular Weight270.25 g/mol
Exact Mass269.98
IUPAC Name(2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate
SMILESCS(=O)(=O)OCC(F)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C5H9F3O5S2/c1-14(9,10)5(7,8)4(6)3-13-15(2,11)12/h4H,3H2,1-2H3
InChIKeyXPIVTXJHWYZUNB-UHFFFAOYSA-N
XLogP-0.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate?
The IUPAC name of (2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate (CID 129057987) is (2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate.
What is the SMILES notation for (2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate?
The canonical SMILES for (2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate is CS(=O)(=O)OCC(F)C(F)(F)S(C)(=O)=O.
What is the InChIKey of (2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate?
The InChIKey is XPIVTXJHWYZUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O5S2/c1-14(9,10)5(7,8)4(6)3-13-15(2,11)12/h4H,3H2,1-2H3.
What are the key properties of (2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate?
(2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate has a molecular weight of 270.25 g/mol, XLogP of -0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trifluoro-3-methylsulfonylpropyl) methanesulfonate is sourced from PubChem (CID 129057987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).