2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid

C5H3F7O2S — CID 3393542

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid
SMILESO=C(O)CSC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F7O2S/c6-3(7,4(8,9)10)5(11,12)15-1-2(13)14/h1H2,(H,13,14)
InChIKeyQGUZLZPSVHUJGC-UHFFFAOYSA-N
MW260.13 g/mol
LogP2.59
Rot. Bonds4

About 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid

2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid (PubChem CID 3393542) has the molecular formula C5H3F7O2S and a molecular weight of 260.13 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid
PubChem CID3393542
Molecular FormulaC5H3F7O2S
Molecular Weight260.13 g/mol
Exact Mass259.97
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid
SMILESO=C(O)CSC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F7O2S/c6-3(7,4(8,9)10)5(11,12)15-1-2(13)14/h1H2,(H,13,14)
InChIKeyQGUZLZPSVHUJGC-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid (CID 3393542) is 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid is O=C(O)CSC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid?
The InChIKey is QGUZLZPSVHUJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F7O2S/c6-3(7,4(8,9)10)5(11,12)15-1-2(13)14/h1H2,(H,13,14).
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid?
2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid has a molecular weight of 260.13 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetic acid is sourced from PubChem (CID 3393542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).