5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid

C9H10F8O4S — CID 86632846

IUPAC5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
SMILESO=C(O)C(CCC(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H10F8O4S/c10-7(11,9(15,16)17)2-1-5(6(18)19)22(20,21)4-3-8(12,13)14/h5H,1-4H2,(H,18,19)
InChIKeyCEEMQTBJOOPRAB-UHFFFAOYSA-N
MW366.23 g/mol
LogP2.78
Rot. Bonds7

About 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid

5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid (PubChem CID 86632846) has the molecular formula C9H10F8O4S and a molecular weight of 366.23 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid.

Molecular Properties

Compound Name5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
PubChem CID86632846
Molecular FormulaC9H10F8O4S
Molecular Weight366.23 g/mol
Exact Mass366.02
IUPAC Name5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
SMILESO=C(O)C(CCC(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H10F8O4S/c10-7(11,9(15,16)17)2-1-5(6(18)19)22(20,21)4-3-8(12,13)14/h5H,1-4H2,(H,18,19)
InChIKeyCEEMQTBJOOPRAB-UHFFFAOYSA-N
XLogP2.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid with MolForge

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Related Compounds

methyl 6,6,7,7,7-pentafluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 86642975
2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 150787717
(2S)-2-amino-4-(3,3,4,4,4-pentafluorobutylsulfonimidoyl)butanoic acid
CID 168879929
2-(4,4,4-trifluorobutylsulfonyl)propanoic acid
CID 90810878
2-(3-methoxypropylsulfonyl)pentanoic acid
CID 83038871
(2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid
CID 122070574
2-methylidene-3-(4,4,5,5,5-pentafluoropentyl)butanedioic acid
CID 87635300
1,1,1,2,2,5,5,5-octafluoropentane
CID 22457046
(2R)-4-methyl-2-(3,3,3-trifluoropropylsulfonylamino)pentanoic acid
CID 122069291
dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
CID 139808891
10-iodo-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 142045753
5,5-difluoro-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine
CID 142791543

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
The IUPAC name of 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid (CID 86632846) is 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid.
What is the SMILES notation for 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
The canonical SMILES for 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid is O=C(O)C(CCC(F)(F)C(F)(F)F)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
The InChIKey is CEEMQTBJOOPRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F8O4S/c10-7(11,9(15,16)17)2-1-5(6(18)19)22(20,21)4-3-8(12,13)14/h5H,1-4H2,(H,18,19).
What are the key properties of 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid?
5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid has a molecular weight of 366.23 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid is sourced from PubChem (CID 86632846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).