1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate

C6H2F12O4S — CID 87156042

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate
SMILESO=S(=O)(OCC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F12O4S/c7-2(8,9)1-21-23(19,20)22-6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2
InChIKeyDKUULMIGHFTJFP-UHFFFAOYSA-N
MW398.12 g/mol
LogP3.25
Rot. Bonds6

About 1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate

1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate (PubChem CID 87156042) has the molecular formula C6H2F12O4S and a molecular weight of 398.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate
PubChem CID87156042
Molecular FormulaC6H2F12O4S
Molecular Weight398.12 g/mol
Exact Mass397.95
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate
SMILESO=S(=O)(OCC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F12O4S/c7-2(8,9)1-21-23(19,20)22-6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2
InChIKeyDKUULMIGHFTJFP-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.12
LogP ≤ 53.25
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 1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate (CID 87156042) is 1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate is O=S(=O)(OCC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate?
The InChIKey is DKUULMIGHFTJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F12O4S/c7-2(8,9)1-21-23(19,20)22-6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate?
1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate has a molecular weight of 398.12 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutyl 2,2,2-trifluoroethyl sulfate is sourced from PubChem (CID 87156042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).