1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate

C5F11O4S- — CID 162679401

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C5HF11O4S/c6-1(7,3(10,11)20-5(14,15)16)2(8,9)4(12,13)21(17,18)19/h(H,17,18,19)/p-1
InChIKeyMPAJVPJYAATCNW-UHFFFAOYSA-M
MW365.10 g/mol
LogP2.52
Rot. Bonds5

About 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate

1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate (PubChem CID 162679401) has the molecular formula C5F11O4S- and a molecular weight of 365.10 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate
PubChem CID162679401
Molecular FormulaC5F11O4S-
Molecular Weight365.10 g/mol
Exact Mass364.93
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C5HF11O4S/c6-1(7,3(10,11)20-5(14,15)16)2(8,9)4(12,13)21(17,18)19/h(H,17,18,19)/p-1
InChIKeyMPAJVPJYAATCNW-UHFFFAOYSA-M
XLogP2.52
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.10
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate (CID 162679401) is 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate?
The InChIKey is MPAJVPJYAATCNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5HF11O4S/c6-1(7,3(10,11)20-5(14,15)16)2(8,9)4(12,13)21(17,18)19/h(H,17,18,19)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate?
1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate has a molecular weight of 365.10 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethoxy)butane-1-sulfonate is sourced from PubChem (CID 162679401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).