1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate

C6F13O4S- — CID 162679394

IUPAC1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C6HF13O4S/c7-1(8,3(11,12)5(15,16)24(20,21)22)2(9,10)4(13,14)23-6(17,18)19/h(H,20,21,22)/p-1
InChIKeyIDFITEZJWGYLAO-UHFFFAOYSA-M
MW415.10 g/mol
LogP3.16
Rot. Bonds6

About 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate

1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate (PubChem CID 162679394) has the molecular formula C6F13O4S- and a molecular weight of 415.10 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate
PubChem CID162679394
Molecular FormulaC6F13O4S-
Molecular Weight415.10 g/mol
Exact Mass414.93
IUPAC Name1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C6HF13O4S/c7-1(8,3(11,12)5(15,16)24(20,21)22)2(9,10)4(13,14)23-6(17,18)19/h(H,20,21,22)/p-1
InChIKeyIDFITEZJWGYLAO-UHFFFAOYSA-M
XLogP3.16
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.10
LogP ≤ 53.16
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 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate (CID 162679394) is 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate?
The InChIKey is IDFITEZJWGYLAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6HF13O4S/c7-1(8,3(11,12)5(15,16)24(20,21)22)2(9,10)4(13,14)23-6(17,18)19/h(H,20,21,22)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate?
1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate has a molecular weight of 415.10 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate is sourced from PubChem (CID 162679394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).