3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid

C7H9F5O2S — CID 21124993

IUPAC3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5O2S/c8-6(9,7(10,11)12)2-4-15-3-1-5(13)14/h1-4H2,(H,13,14)
InChIKeyKVVLYHRZJIPMQE-UHFFFAOYSA-N
MW252.20 g/mol
LogP2.78
Rot. Bonds6

About 3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid

3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid (PubChem CID 21124993) has the molecular formula C7H9F5O2S and a molecular weight of 252.20 g/mol. Its IUPAC name is 3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid
PubChem CID21124993
Molecular FormulaC7H9F5O2S
Molecular Weight252.20 g/mol
Exact Mass252.02
IUPAC Name3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5O2S/c8-6(9,7(10,11)12)2-4-15-3-1-5(13)14/h1-4H2,(H,13,14)
InChIKeyKVVLYHRZJIPMQE-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 52.78
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 3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid?
The IUPAC name of 3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid (CID 21124993) is 3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid?
The canonical SMILES for 3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid is O=C(O)CCSCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid?
The InChIKey is KVVLYHRZJIPMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O2S/c8-6(9,7(10,11)12)2-4-15-3-1-5(13)14/h1-4H2,(H,13,14).
What are the key properties of 3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid?
3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid has a molecular weight of 252.20 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,4-pentafluorobutylsulfanyl)propanoic acid is sourced from PubChem (CID 21124993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).