2,2,3,3-tetrafluoropropoxy methanesulfonate

C4H6F4O4S — CID 153321309

IUPAC2,2,3,3-tetrafluoropropoxy methanesulfonate
SMILESCS(=O)(=O)OOCC(F)(F)C(F)F
InChIInChI=1S/C4H6F4O4S/c1-13(9,10)12-11-2-4(7,8)3(5)6/h3H,2H2,1H3
InChIKeySQYMNVVHEWQCET-UHFFFAOYSA-N
MW226.15 g/mol
LogP0.79
Rot. Bonds5

About 2,2,3,3-tetrafluoropropoxy methanesulfonate

2,2,3,3-tetrafluoropropoxy methanesulfonate (PubChem CID 153321309) has the molecular formula C4H6F4O4S and a molecular weight of 226.15 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropoxy methanesulfonate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropoxy methanesulfonate
PubChem CID153321309
Molecular FormulaC4H6F4O4S
Molecular Weight226.15 g/mol
Exact Mass225.99
IUPAC Name2,2,3,3-tetrafluoropropoxy methanesulfonate
SMILESCS(=O)(=O)OOCC(F)(F)C(F)F
InChIInChI=1S/C4H6F4O4S/c1-13(9,10)12-11-2-4(7,8)3(5)6/h3H,2H2,1H3
InChIKeySQYMNVVHEWQCET-UHFFFAOYSA-N
XLogP0.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropoxy methanesulfonate?
The IUPAC name of 2,2,3,3-tetrafluoropropoxy methanesulfonate (CID 153321309) is 2,2,3,3-tetrafluoropropoxy methanesulfonate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropoxy methanesulfonate?
The canonical SMILES for 2,2,3,3-tetrafluoropropoxy methanesulfonate is CS(=O)(=O)OOCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropoxy methanesulfonate?
The InChIKey is SQYMNVVHEWQCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F4O4S/c1-13(9,10)12-11-2-4(7,8)3(5)6/h3H,2H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoropropoxy methanesulfonate?
2,2,3,3-tetrafluoropropoxy methanesulfonate has a molecular weight of 226.15 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropoxy methanesulfonate is sourced from PubChem (CID 153321309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).