4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride

C12H17FO4S — CID 165453434

IUPAC4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride
SMILESCCOc1ccc(OCCCCS(=O)(=O)F)cc1
InChIInChI=1S/C12H17FO4S/c1-2-16-11-5-7-12(8-6-11)17-9-3-4-10-18(13,14)15/h5-8H,2-4,9-10H2,1H3
InChIKeyJICOSDKMHSVVSJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.54
Rot. Bonds8

About 4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride

4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride (PubChem CID 165453434) has the molecular formula C12H17FO4S and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride.

Molecular Properties

Compound Name4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride
PubChem CID165453434
Molecular FormulaC12H17FO4S
Molecular Weight276.33 g/mol
Exact Mass276.08
IUPAC Name4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride
SMILESCCOc1ccc(OCCCCS(=O)(=O)F)cc1
InChIInChI=1S/C12H17FO4S/c1-2-16-11-5-7-12(8-6-11)17-9-3-4-10-18(13,14)15/h5-8H,2-4,9-10H2,1H3
InChIKeyJICOSDKMHSVVSJ-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
1-(6-chlorohexoxy)-4-ethoxybenzene
CID 63498933
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527
9-(4-ethoxyphenoxy)nonan-1-ol
CID 138493488
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
1,4-dipentoxybenzene
CID 18314717
4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid
CID 58914102
4-ethoxybenzenesulfonic acid
CID 7013020
3-(4-ethoxyphenyl)propane-1-sulfonyl chloride
CID 98790103
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
4-(4-ethoxyphenoxy)butanoate
CID 2392386

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride?
The IUPAC name of 4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride (CID 165453434) is 4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride.
What is the SMILES notation for 4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride?
The canonical SMILES for 4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride is CCOc1ccc(OCCCCS(=O)(=O)F)cc1.
What is the InChIKey of 4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride?
The InChIKey is JICOSDKMHSVVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO4S/c1-2-16-11-5-7-12(8-6-11)17-9-3-4-10-18(13,14)15/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride?
4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride has a molecular weight of 276.33 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenoxy)butane-1-sulfonyl fluoride is sourced from PubChem (CID 165453434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).