1,1,4-trifluorobutyl hydrogen sulfate

C4H7F3O4S — CID 174226954

IUPAC1,1,4-trifluorobutyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)CCCF
InChIInChI=1S/C4H7F3O4S/c5-3-1-2-4(6,7)11-12(8,9)10/h1-3H2,(H,8,9,10)
InChIKeyVMNKXOGBCZKFEZ-UHFFFAOYSA-N
MW208.16 g/mol
LogP1.15
Rot. Bonds5

About 1,1,4-trifluorobutyl hydrogen sulfate

1,1,4-trifluorobutyl hydrogen sulfate (PubChem CID 174226954) has the molecular formula C4H7F3O4S and a molecular weight of 208.16 g/mol. Its IUPAC name is 1,1,4-trifluorobutyl hydrogen sulfate.

Molecular Properties

Compound Name1,1,4-trifluorobutyl hydrogen sulfate
PubChem CID174226954
Molecular FormulaC4H7F3O4S
Molecular Weight208.16 g/mol
Exact Mass208.00
IUPAC Name1,1,4-trifluorobutyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)CCCF
InChIInChI=1S/C4H7F3O4S/c5-3-1-2-4(6,7)11-12(8,9)10/h1-3H2,(H,8,9,10)
InChIKeyVMNKXOGBCZKFEZ-UHFFFAOYSA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-trifluorobutyl hydrogen sulfate?
The IUPAC name of 1,1,4-trifluorobutyl hydrogen sulfate (CID 174226954) is 1,1,4-trifluorobutyl hydrogen sulfate.
What is the SMILES notation for 1,1,4-trifluorobutyl hydrogen sulfate?
The canonical SMILES for 1,1,4-trifluorobutyl hydrogen sulfate is O=S(=O)(O)OC(F)(F)CCCF.
What is the InChIKey of 1,1,4-trifluorobutyl hydrogen sulfate?
The InChIKey is VMNKXOGBCZKFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O4S/c5-3-1-2-4(6,7)11-12(8,9)10/h1-3H2,(H,8,9,10).
What are the key properties of 1,1,4-trifluorobutyl hydrogen sulfate?
1,1,4-trifluorobutyl hydrogen sulfate has a molecular weight of 208.16 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trifluorobutyl hydrogen sulfate is sourced from PubChem (CID 174226954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).