3-fluoropropylsulfonyl butanoate

C7H13FO4S — CID 174722055

IUPAC3-fluoropropylsulfonyl butanoate
SMILESCCCC(=O)OS(=O)(=O)CCCF
InChIInChI=1S/C7H13FO4S/c1-2-4-7(9)12-13(10,11)6-3-5-8/h2-6H2,1H3
InChIKeyPBNJBKWJJXWETJ-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.02
Rot. Bonds6

About 3-fluoropropylsulfonyl butanoate

3-fluoropropylsulfonyl butanoate (PubChem CID 174722055) has the molecular formula C7H13FO4S and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-fluoropropylsulfonyl butanoate.

Molecular Properties

Compound Name3-fluoropropylsulfonyl butanoate
PubChem CID174722055
Molecular FormulaC7H13FO4S
Molecular Weight212.24 g/mol
Exact Mass212.05
IUPAC Name3-fluoropropylsulfonyl butanoate
SMILESCCCC(=O)OS(=O)(=O)CCCF
InChIInChI=1S/C7H13FO4S/c1-2-4-7(9)12-13(10,11)6-3-5-8/h2-6H2,1H3
InChIKeyPBNJBKWJJXWETJ-UHFFFAOYSA-N
XLogP1.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(chlorosulfonyl)butanoate
CID 10608119
Methyl 4-(fluorosulfonyl)butanoate
CID 122236107
Methyl 3-(chlorosulfonyl)butanoate
CID 43536539
Butylsulfonyl 2,2,2-trifluoroacetate
CID 12499899
Methylsulfonyl butanoate
CID 21440296
4-Fluoro-2,2-dioxooxathian-6-one
CID 59845299
3,3,3-Trifluoropropylsulfonyl butanoate
CID 90981256
3,3,3-Trifluoropropylsulfonyl propanoate
CID 91387855
3,3,4,4,4-Pentafluorobutylsulfonyl propanoate
CID 91606745
3-(1-Fluoroethylsulfonyloxy)-3-oxopropane-1-sulfonic acid
CID 151422065
2-Fluoro-4-methylsulfonylbutanoic acid
CID 153904072
3-Fluoropropylsulfonyl propanoate
CID 174648451

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropylsulfonyl butanoate?
The IUPAC name of 3-fluoropropylsulfonyl butanoate (CID 174722055) is 3-fluoropropylsulfonyl butanoate.
What is the SMILES notation for 3-fluoropropylsulfonyl butanoate?
The canonical SMILES for 3-fluoropropylsulfonyl butanoate is CCCC(=O)OS(=O)(=O)CCCF.
What is the InChIKey of 3-fluoropropylsulfonyl butanoate?
The InChIKey is PBNJBKWJJXWETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO4S/c1-2-4-7(9)12-13(10,11)6-3-5-8/h2-6H2,1H3.
What are the key properties of 3-fluoropropylsulfonyl butanoate?
3-fluoropropylsulfonyl butanoate has a molecular weight of 212.24 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropylsulfonyl butanoate is sourced from PubChem (CID 174722055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).