4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid

C12H19F5O2S — CID 87340265

IUPAC4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H19F5O2S/c1-8(2)7-9(10(18)19)20-6-4-3-5-11(13,14)12(15,16)17/h8-9H,3-7H2,1-2H3,(H,18,19)
InChIKeyOBXGTMHDWFCOKJ-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.59
Rot. Bonds9

About 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid

4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid (PubChem CID 87340265) has the molecular formula C12H19F5O2S and a molecular weight of 322.34 g/mol. Its IUPAC name is 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid
PubChem CID87340265
Molecular FormulaC12H19F5O2S
Molecular Weight322.34 g/mol
Exact Mass322.10
IUPAC Name4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H19F5O2S/c1-8(2)7-9(10(18)19)20-6-4-3-5-11(13,14)12(15,16)17/h8-9H,3-7H2,1-2H3,(H,18,19)
InChIKeyOBXGTMHDWFCOKJ-UHFFFAOYSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.59
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-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid (CID 87340265) is 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid is CC(C)CC(SCCCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid?
The InChIKey is OBXGTMHDWFCOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5O2S/c1-8(2)7-9(10(18)19)20-6-4-3-5-11(13,14)12(15,16)17/h8-9H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid?
4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid has a molecular weight of 322.34 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid is sourced from PubChem (CID 87340265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).