2-fluorobutan-2-yl hydrogen sulfate

C4H9FO4S — CID 87625275

IUPAC2-fluorobutan-2-yl hydrogen sulfate
SMILESCCC(C)(F)OS(=O)(=O)O
InChIInChI=1S/C4H9FO4S/c1-3-4(2,5)9-10(6,7)8/h3H2,1-2H3,(H,6,7,8)
InChIKeyWKFOWEOFDJBLRP-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.90
Rot. Bonds3

About 2-fluorobutan-2-yl hydrogen sulfate

2-fluorobutan-2-yl hydrogen sulfate (PubChem CID 87625275) has the molecular formula C4H9FO4S and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-fluorobutan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name2-fluorobutan-2-yl hydrogen sulfate
PubChem CID87625275
Molecular FormulaC4H9FO4S
Molecular Weight172.18 g/mol
Exact Mass172.02
IUPAC Name2-fluorobutan-2-yl hydrogen sulfate
SMILESCCC(C)(F)OS(=O)(=O)O
InChIInChI=1S/C4H9FO4S/c1-3-4(2,5)9-10(6,7)8/h3H2,1-2H3,(H,6,7,8)
InChIKeyWKFOWEOFDJBLRP-UHFFFAOYSA-N
XLogP0.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.90
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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Related Compounds

(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate
CID 87625622
2-hydroxybutan-2-yl hydrogen sulfate;methanamine
CID 174633946
3-aminopentan-3-yl hydrogen sulfate
CID 88690327
2-hydroxypropan-2-yl hydrogen sulfate
CID 57168677
2-fluorobutan-2-yl propanoate
CID 158975712
sodium;azane;tert-butyl hydrogen sulfate;hydride
CID 173398324
3-methyl-3-(trifluoromethylsulfonyl)pentane
CID 88539345
1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate
CID 118489560
(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
CID 18459347
2-ethoxy-2-fluorobutane
CID 89114459
(3-amino-2-methylhexan-2-yl) hydrogen sulfate
CID 151799354
trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine
CID 173080792

Frequently Asked Questions

What is the IUPAC name of 2-fluorobutan-2-yl hydrogen sulfate?
The IUPAC name of 2-fluorobutan-2-yl hydrogen sulfate (CID 87625275) is 2-fluorobutan-2-yl hydrogen sulfate.
What is the SMILES notation for 2-fluorobutan-2-yl hydrogen sulfate?
The canonical SMILES for 2-fluorobutan-2-yl hydrogen sulfate is CCC(C)(F)OS(=O)(=O)O.
What is the InChIKey of 2-fluorobutan-2-yl hydrogen sulfate?
The InChIKey is WKFOWEOFDJBLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9FO4S/c1-3-4(2,5)9-10(6,7)8/h3H2,1-2H3,(H,6,7,8).
What are the key properties of 2-fluorobutan-2-yl hydrogen sulfate?
2-fluorobutan-2-yl hydrogen sulfate has a molecular weight of 172.18 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobutan-2-yl hydrogen sulfate is sourced from PubChem (CID 87625275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).