4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid

C13H21F5O2S — CID 87339691

IUPAC4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H21F5O2S/c1-9(2)8-10(11(19)20)21-7-5-3-4-6-12(14,15)13(16,17)18/h9-10H,3-8H2,1-2H3,(H,19,20)
InChIKeyCBHZABBZMHRHIZ-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.98
Rot. Bonds10

About 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid

4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid (PubChem CID 87339691) has the molecular formula C13H21F5O2S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid
PubChem CID87339691
Molecular FormulaC13H21F5O2S
Molecular Weight336.37 g/mol
Exact Mass336.12
IUPAC Name4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H21F5O2S/c1-9(2)8-10(11(19)20)21-7-5-3-4-6-12(14,15)13(16,17)18/h9-10H,3-8H2,1-2H3,(H,19,20)
InChIKeyCBHZABBZMHRHIZ-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid (CID 87339691) is 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid is CC(C)CC(SCCCCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid?
The InChIKey is CBHZABBZMHRHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F5O2S/c1-9(2)8-10(11(19)20)21-7-5-3-4-6-12(14,15)13(16,17)18/h9-10H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid?
4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid has a molecular weight of 336.37 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid is sourced from PubChem (CID 87339691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).