2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane

C21H22F2O4S — CID 11618397

IUPAC2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane
SMILESC=CCC(CCC1OCCO1)(c1cc(F)ccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22F2O4S/c1-2-11-21(12-10-20-26-13-14-27-20,18-15-16(22)8-9-19(18)23)28(24,25)17-6-4-3-5-7-17/h2-9,15,20H,1,10-14H2
InChIKeySLNGKTYLEHYKOB-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.36
Rot. Bonds8

About 2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane

2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane (PubChem CID 11618397) has the molecular formula C21H22F2O4S and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane
PubChem CID11618397
Molecular FormulaC21H22F2O4S
Molecular Weight408.47 g/mol
Exact Mass408.12
IUPAC Name2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane
SMILESC=CCC(CCC1OCCO1)(c1cc(F)ccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22F2O4S/c1-2-11-21(12-10-20-26-13-14-27-20,18-15-16(22)8-9-19(18)23)28(24,25)17-6-4-3-5-7-17/h2-9,15,20H,1,10-14H2
InChIKeySLNGKTYLEHYKOB-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane 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 2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane?
The IUPAC name of 2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane (CID 11618397) is 2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane?
The canonical SMILES for 2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane is C=CCC(CCC1OCCO1)(c1cc(F)ccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane?
The InChIKey is SLNGKTYLEHYKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O4S/c1-2-11-21(12-10-20-26-13-14-27-20,18-15-16(22)8-9-19(18)23)28(24,25)17-6-4-3-5-7-17/h2-9,15,20H,1,10-14H2.
What are the key properties of 2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane?
2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane has a molecular weight of 408.47 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-enyl]-1,3-dioxolane is sourced from PubChem (CID 11618397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).