1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate

C4F9O4S- — CID 162679425

IUPAC1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C4HF9O4S/c5-1(6,3(9,10)18(14,15)16)2(7,8)17-4(11,12)13/h(H,14,15,16)/p-1
InChIKeyUQSKZXLVALTWRV-UHFFFAOYSA-M
MW315.09 g/mol
LogP1.89
Rot. Bonds4

About 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate

1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate (PubChem CID 162679425) has the molecular formula C4F9O4S- and a molecular weight of 315.09 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate
PubChem CID162679425
Molecular FormulaC4F9O4S-
Molecular Weight315.09 g/mol
Exact Mass314.94
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C4HF9O4S/c5-1(6,3(9,10)18(14,15)16)2(7,8)17-4(11,12)13/h(H,14,15,16)/p-1
InChIKeyUQSKZXLVALTWRV-UHFFFAOYSA-M
XLogP1.89
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Potassium 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonate
CID 2782415
Sodium 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 2782565
OPFLSA_ii n=4
CID 101454725
OPFLSA_i n=3
CID 139595640
4-(Perfluoromethoxy)perfluorobutane sulfonic acid
CID 139596091
OPFLSA_i n=2
CID 139596680
Oxa-PFSAs(n3)
CID 139597355
Perfluorohexane ether sulfonate
CID 12865309
2-(Trifluoromethoxy)-1,1,2,2-tetrafluoroethanesulfonic acid anion
CID 20758408
2H-6:2 PFAES ion
CID 162679376
Oxa-PFSAs(n5) ion
CID 162679394
Oxa-PFSAs(n4) ion
CID 162679401

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate (CID 162679425) is 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate?
The InChIKey is UQSKZXLVALTWRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C4HF9O4S/c5-1(6,3(9,10)18(14,15)16)2(7,8)17-4(11,12)13/h(H,14,15,16)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate?
1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate has a molecular weight of 315.09 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propane-1-sulfonate is sourced from PubChem (CID 162679425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).