3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid

C9H9F9O4S — CID 86040710

IUPAC3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9O4S/c10-6(11,2-4-23(21,22)3-1-5(19)20)7(12,13)8(14,15)9(16,17)18/h1-4H2,(H,19,20)
InChIKeyPRLIBGCRDRLDIL-UHFFFAOYSA-N
MW384.22 g/mol
LogP2.73
Rot. Bonds8

About 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid

3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid (PubChem CID 86040710) has the molecular formula C9H9F9O4S and a molecular weight of 384.22 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid
PubChem CID86040710
Molecular FormulaC9H9F9O4S
Molecular Weight384.22 g/mol
Exact Mass384.01
IUPAC Name3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9O4S/c10-6(11,2-4-23(21,22)3-1-5(19)20)7(12,13)8(14,15)9(16,17)18/h1-4H2,(H,19,20)
InChIKeyPRLIBGCRDRLDIL-UHFFFAOYSA-N
XLogP2.73
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 52.73
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-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid?
The IUPAC name of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid (CID 86040710) is 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid?
The canonical SMILES for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid?
The InChIKey is PRLIBGCRDRLDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F9O4S/c10-6(11,2-4-23(21,22)3-1-5(19)20)7(12,13)8(14,15)9(16,17)18/h1-4H2,(H,19,20).
What are the key properties of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid?
3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid has a molecular weight of 384.22 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)propanoic acid is sourced from PubChem (CID 86040710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).