3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid

C7H9F5O4S — CID 163324026

IUPAC3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5O4S/c8-6(9,7(10,11)12)2-4-17(15,16)3-1-5(13)14/h1-4H2,(H,13,14)
InChIKeyDYLSUONSWDIYHQ-UHFFFAOYSA-N
MW284.20 g/mol
LogP1.46
Rot. Bonds6

About 3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid

3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid (PubChem CID 163324026) has the molecular formula C7H9F5O4S and a molecular weight of 284.20 g/mol. Its IUPAC name is 3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid
PubChem CID163324026
Molecular FormulaC7H9F5O4S
Molecular Weight284.20 g/mol
Exact Mass284.01
IUPAC Name3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5O4S/c8-6(9,7(10,11)12)2-4-17(15,16)3-1-5(13)14/h1-4H2,(H,13,14)
InChIKeyDYLSUONSWDIYHQ-UHFFFAOYSA-N
XLogP1.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid?
The IUPAC name of 3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid (CID 163324026) is 3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid?
The canonical SMILES for 3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid?
The InChIKey is DYLSUONSWDIYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O4S/c8-6(9,7(10,11)12)2-4-17(15,16)3-1-5(13)14/h1-4H2,(H,13,14).
What are the key properties of 3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid?
3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid has a molecular weight of 284.20 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,4-pentafluorobutylsulfonyl)propanoic acid is sourced from PubChem (CID 163324026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).