2-(4,4-difluoroheptylsulfanyl)hexanoic acid

C13H24F2O2S — CID 87341394

IUPAC2-(4,4-difluoroheptylsulfanyl)hexanoic acid
SMILESCCCCC(SCCCC(F)(F)CCC)C(=O)O
InChIInChI=1S/C13H24F2O2S/c1-3-5-7-11(12(16)17)18-10-6-9-13(14,15)8-4-2/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyBOBSFRVUXDDBFL-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.58
Rot. Bonds11

About 2-(4,4-difluoroheptylsulfanyl)hexanoic acid

2-(4,4-difluoroheptylsulfanyl)hexanoic acid (PubChem CID 87341394) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is 2-(4,4-difluoroheptylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name2-(4,4-difluoroheptylsulfanyl)hexanoic acid
PubChem CID87341394
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Name2-(4,4-difluoroheptylsulfanyl)hexanoic acid
SMILESCCCCC(SCCCC(F)(F)CCC)C(=O)O
InChIInChI=1S/C13H24F2O2S/c1-3-5-7-11(12(16)17)18-10-6-9-13(14,15)8-4-2/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyBOBSFRVUXDDBFL-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroheptylsulfanyl)hexanoic acid?
The IUPAC name of 2-(4,4-difluoroheptylsulfanyl)hexanoic acid (CID 87341394) is 2-(4,4-difluoroheptylsulfanyl)hexanoic acid.
What is the SMILES notation for 2-(4,4-difluoroheptylsulfanyl)hexanoic acid?
The canonical SMILES for 2-(4,4-difluoroheptylsulfanyl)hexanoic acid is CCCCC(SCCCC(F)(F)CCC)C(=O)O.
What is the InChIKey of 2-(4,4-difluoroheptylsulfanyl)hexanoic acid?
The InChIKey is BOBSFRVUXDDBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-3-5-7-11(12(16)17)18-10-6-9-13(14,15)8-4-2/h11H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 2-(4,4-difluoroheptylsulfanyl)hexanoic acid?
2-(4,4-difluoroheptylsulfanyl)hexanoic acid has a molecular weight of 282.40 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroheptylsulfanyl)hexanoic acid is sourced from PubChem (CID 87341394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).