bis(2,2,3,3,4-pentafluoropentyl) sulfate

C10H12F10O4S — CID 134716391

IUPACbis(2,2,3,3,4-pentafluoropentyl) sulfate
SMILESCC(F)C(F)(F)C(F)(F)COS(=O)(=O)OCC(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C10H12F10O4S/c1-5(11)9(17,18)7(13,14)3-23-25(21,22)24-4-8(15,16)10(19,20)6(2)12/h5-6H,3-4H2,1-2H3
InChIKeyVPNMLRQVJVLLQB-UHFFFAOYSA-N
MW418.25 g/mol
LogP3.52
Rot. Bonds10

About bis(2,2,3,3,4-pentafluoropentyl) sulfate

bis(2,2,3,3,4-pentafluoropentyl) sulfate (PubChem CID 134716391) has the molecular formula C10H12F10O4S and a molecular weight of 418.25 g/mol. Its IUPAC name is bis(2,2,3,3,4-pentafluoropentyl) sulfate.

Molecular Properties

Compound Namebis(2,2,3,3,4-pentafluoropentyl) sulfate
PubChem CID134716391
Molecular FormulaC10H12F10O4S
Molecular Weight418.25 g/mol
Exact Mass418.03
IUPAC Namebis(2,2,3,3,4-pentafluoropentyl) sulfate
SMILESCC(F)C(F)(F)C(F)(F)COS(=O)(=O)OCC(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C10H12F10O4S/c1-5(11)9(17,18)7(13,14)3-23-25(21,22)24-4-8(15,16)10(19,20)6(2)12/h5-6H,3-4H2,1-2H3
InChIKeyVPNMLRQVJVLLQB-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4-pentafluoropentyl) sulfate?
The IUPAC name of bis(2,2,3,3,4-pentafluoropentyl) sulfate (CID 134716391) is bis(2,2,3,3,4-pentafluoropentyl) sulfate.
What is the SMILES notation for bis(2,2,3,3,4-pentafluoropentyl) sulfate?
The canonical SMILES for bis(2,2,3,3,4-pentafluoropentyl) sulfate is CC(F)C(F)(F)C(F)(F)COS(=O)(=O)OCC(F)(F)C(F)(F)C(C)F.
What is the InChIKey of bis(2,2,3,3,4-pentafluoropentyl) sulfate?
The InChIKey is VPNMLRQVJVLLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F10O4S/c1-5(11)9(17,18)7(13,14)3-23-25(21,22)24-4-8(15,16)10(19,20)6(2)12/h5-6H,3-4H2,1-2H3.
What are the key properties of bis(2,2,3,3,4-pentafluoropentyl) sulfate?
bis(2,2,3,3,4-pentafluoropentyl) sulfate has a molecular weight of 418.25 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4-pentafluoropentyl) sulfate is sourced from PubChem (CID 134716391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).