11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid

C14H25F3O2S — CID 86637531

IUPAC11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid
SMILESO=C(O)CCCCCCCCCCSCCC(F)(F)F
InChIInChI=1S/C14H25F3O2S/c15-14(16,17)10-12-20-11-8-6-4-2-1-3-5-7-9-13(18)19/h1-12H2,(H,18,19)
InChIKeyRYJSCFCMDZYHGS-UHFFFAOYSA-N
MW314.41 g/mol
LogP5.27
Rot. Bonds13

About 11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid

11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid (PubChem CID 86637531) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid.

Molecular Properties

Compound Name11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid
PubChem CID86637531
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Name11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid
SMILESO=C(O)CCCCCCCCCCSCCC(F)(F)F
InChIInChI=1S/C14H25F3O2S/c15-14(16,17)10-12-20-11-8-6-4-2-1-3-5-7-9-13(18)19/h1-12H2,(H,18,19)
InChIKeyRYJSCFCMDZYHGS-UHFFFAOYSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 55.27
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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Related Compounds

8-(Nonylsulfanyl)octanoic acid
CID 15775255
10-Thiastearic acid
CID 128787
11-(Butylthio)-undecanoic acid
CID 229557
7-Decylsulfanylheptanoic acid
CID 44290076
12-(Ethylthio)dodecanoic acid
CID 378339
Undecanoic acid, 11-isopropylthio-
CID 3025406
Heptanoic acid, 7-(octylthio)-
CID 4370463
10-Heptylsulfanyldecanoic acid
CID 44290283
11-(Ethylthio)undecanoic acid
CID 122099
9-Thiatetradecanoic acid
CID 381110
6,8-Bis(acetylthio)octanoic acid
CID 9926084
11-(Methylthio)undecanoic acid
CID 348985

Frequently Asked Questions

What is the IUPAC name of 11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid?
The IUPAC name of 11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid (CID 86637531) is 11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid.
What is the SMILES notation for 11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid?
The canonical SMILES for 11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid is O=C(O)CCCCCCCCCCSCCC(F)(F)F.
What is the InChIKey of 11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid?
The InChIKey is RYJSCFCMDZYHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c15-14(16,17)10-12-20-11-8-6-4-2-1-3-5-7-9-13(18)19/h1-12H2,(H,18,19).
What are the key properties of 11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid?
11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid has a molecular weight of 314.41 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,3,3-trifluoropropylsulfanyl)undecanoic acid is sourced from PubChem (CID 86637531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).