4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal

C10H11F5O2S — CID 163226091

IUPAC4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal
SMILESO=CCCCOc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C10H11F5O2S/c11-18(12,13,14,15)10-5-3-9(4-6-10)17-8-2-1-7-16/h3-7H,1-2,8H2
InChIKeyCFVKBCCBPDGIIB-UHFFFAOYSA-N
MW290.25 g/mol
LogP4.70
Rot. Bonds6

About 4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal

4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal (PubChem CID 163226091) has the molecular formula C10H11F5O2S and a molecular weight of 290.25 g/mol. Its IUPAC name is 4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal.

Molecular Properties

Compound Name4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal
PubChem CID163226091
Molecular FormulaC10H11F5O2S
Molecular Weight290.25 g/mol
Exact Mass290.04
IUPAC Name4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal
SMILESO=CCCCOc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C10H11F5O2S/c11-18(12,13,14,15)10-5-3-9(4-6-10)17-8-2-1-7-16/h3-7H,1-2,8H2
InChIKeyCFVKBCCBPDGIIB-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal?
The IUPAC name of 4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal (CID 163226091) is 4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal.
What is the SMILES notation for 4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal?
The canonical SMILES for 4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal is O=CCCCOc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal?
The InChIKey is CFVKBCCBPDGIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O2S/c11-18(12,13,14,15)10-5-3-9(4-6-10)17-8-2-1-7-16/h3-7H,1-2,8H2.
What are the key properties of 4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal?
4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal has a molecular weight of 290.25 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]butanal is sourced from PubChem (CID 163226091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).