2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane

C22H21F5O4S — CID 11554714

IUPAC2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane
SMILESC=CCC(CCC1OCCO1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F5O4S/c1-2-10-21(11-9-20-30-12-13-31-20,18-14-16(23)5-8-19(18)24)32(28,29)17-6-3-15(4-7-17)22(25,26)27/h2-8,14,20H,1,9-13H2
InChIKeyBSUUXEGVKHELIF-UHFFFAOYSA-N
MW476.46 g/mol
LogP5.38
Rot. Bonds8

About 2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane

2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane (PubChem CID 11554714) has the molecular formula C22H21F5O4S and a molecular weight of 476.46 g/mol. Its IUPAC name is 2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane
PubChem CID11554714
Molecular FormulaC22H21F5O4S
Molecular Weight476.46 g/mol
Exact Mass476.11
IUPAC Name2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane
SMILESC=CCC(CCC1OCCO1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F5O4S/c1-2-10-21(11-9-20-30-12-13-31-20,18-14-16(23)5-8-19(18)24)32(28,29)17-6-3-15(4-7-17)22(25,26)27/h2-8,14,20H,1,9-13H2
InChIKeyBSUUXEGVKHELIF-UHFFFAOYSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane with MolForge

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Related Compounds

(4S)-4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyloxan-2-ol
CID 57883333
8-Fluoro-8-(3-(trifluoromethyl)phenylsulfonyl)-1,4-dioxaspiro[4.5]decane
CID 67054725
8-[4-(Trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
CID 69194000
8-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397633
8-[[4-(2,4-Difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397697
8-[1-[4-(2,4-Difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane
CID 153404165
8-[1-[4-(2,4-Difluorophenyl)phenyl]sulfonylcyclopropyl]-1,4-dioxaspiro[4.5]decane
CID 166027392
2-[2-Fluoro-6-[4-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3-dioxolane
CID 168870167
2-[2-(Benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,3-dioxolane
CID 10522069
2-[3-(2,5-Difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane
CID 11504769
2-[3-(Benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-en-1-yl]-1,3-dioxolane
CID 11618397
8-(4-Methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane
CID 142617901

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane?
The IUPAC name of 2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane (CID 11554714) is 2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane.
What is the SMILES notation for 2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane?
The canonical SMILES for 2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane is C=CCC(CCC1OCCO1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane?
The InChIKey is BSUUXEGVKHELIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5O4S/c1-2-10-21(11-9-20-30-12-13-31-20,18-14-16(23)5-8-19(18)24)32(28,29)17-6-3-15(4-7-17)22(25,26)27/h2-8,14,20H,1,9-13H2.
What are the key properties of 2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane?
2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane has a molecular weight of 476.46 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane is sourced from PubChem (CID 11554714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).