(3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene

C13H17FO5S — CID 54522101

IUPAC(3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene
SMILESCOC(OC)(OC)C(F)=CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17FO5S/c1-17-13(18-2,19-3)12(14)9-10-20(15,16)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyYQNNBYLXVSREPX-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.91
Rot. Bonds7

About (3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene

(3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene (PubChem CID 54522101) has the molecular formula C13H17FO5S and a molecular weight of 304.34 g/mol. Its IUPAC name is (3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene.

Molecular Properties

Compound Name(3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene
PubChem CID54522101
Molecular FormulaC13H17FO5S
Molecular Weight304.34 g/mol
Exact Mass304.08
IUPAC Name(3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene
SMILESCOC(OC)(OC)C(F)=CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17FO5S/c1-17-13(18-2,19-3)12(14)9-10-20(15,16)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyYQNNBYLXVSREPX-UHFFFAOYSA-N
XLogP1.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene?
The IUPAC name of (3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene (CID 54522101) is (3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene.
What is the SMILES notation for (3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene?
The canonical SMILES for (3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene is COC(OC)(OC)C(F)=CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene?
The InChIKey is YQNNBYLXVSREPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5S/c1-17-13(18-2,19-3)12(14)9-10-20(15,16)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3.
What are the key properties of (3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene?
(3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene has a molecular weight of 304.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene is sourced from PubChem (CID 54522101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).