(2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate

C6H10F4O3S — CID 146733331

IUPAC(2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate
SMILESCC(C)(F)COS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H10F4O3S/c1-5(2,7)3-13-14(11,12)4-6(8,9)10/h3-4H2,1-2H3
InChIKeyRIPJUHRDGUFCTL-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.64
Rot. Bonds4

About (2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate

(2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate (PubChem CID 146733331) has the molecular formula C6H10F4O3S and a molecular weight of 238.20 g/mol. Its IUPAC name is (2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name(2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate
PubChem CID146733331
Molecular FormulaC6H10F4O3S
Molecular Weight238.20 g/mol
Exact Mass238.03
IUPAC Name(2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate
SMILESCC(C)(F)COS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H10F4O3S/c1-5(2,7)3-13-14(11,12)4-6(8,9)10/h3-4H2,1-2H3
InChIKeyRIPJUHRDGUFCTL-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate?
The IUPAC name of (2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate (CID 146733331) is (2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for (2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for (2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate is CC(C)(F)COS(=O)(=O)CC(F)(F)F.
What is the InChIKey of (2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate?
The InChIKey is RIPJUHRDGUFCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F4O3S/c1-5(2,7)3-13-14(11,12)4-6(8,9)10/h3-4H2,1-2H3.
What are the key properties of (2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate?
(2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate has a molecular weight of 238.20 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 146733331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).