2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane

C24H25F5O6S — CID 11504769

IUPAC2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)C(CCC1OCCO1)(CCC1OCCO1)c1cc(F)ccc1F
InChIInChI=1S/C24H25F5O6S/c25-17-3-6-20(26)19(15-17)23(9-7-21-32-11-12-33-21,10-8-22-34-13-14-35-22)36(30,31)18-4-1-16(2-5-18)24(27,28)29/h1-6,15,21-22H,7-14H2
InChIKeyYOARJNLJCRRALB-UHFFFAOYSA-N
MW536.52 g/mol
LogP4.96
Rot. Bonds9

About 2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane

2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane (PubChem CID 11504769) has the molecular formula C24H25F5O6S and a molecular weight of 536.52 g/mol. Its IUPAC name is 2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane
PubChem CID11504769
Molecular FormulaC24H25F5O6S
Molecular Weight536.52 g/mol
Exact Mass536.13
IUPAC Name2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)C(CCC1OCCO1)(CCC1OCCO1)c1cc(F)ccc1F
InChIInChI=1S/C24H25F5O6S/c25-17-3-6-20(26)19(15-17)23(9-7-21-32-11-12-33-21,10-8-22-34-13-14-35-22)36(30,31)18-4-1-16(2-5-18)24(27,28)29/h1-6,15,21-22H,7-14H2
InChIKeyYOARJNLJCRRALB-UHFFFAOYSA-N
XLogP4.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2,5-Difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane
CID 11554714
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-(Benzenesulfonyl)-3-(2,5-difluorophenyl)hex-5-en-1-yl]-1,3-dioxolane
CID 11618397
2-Methyl-2-[2-(4-methylbenzene-1-sulfonyl)-3-phenylpropyl]-1,3-dioxolane
CID 12560523
2-Methyl-2-[2-(4-methylphenyl)sulfonyl-4-phenylbutyl]-1,3-dioxolane
CID 13634165
4-(Benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane
CID 15373662

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane?
The IUPAC name of 2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane (CID 11504769) is 2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane.
What is the SMILES notation for 2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane?
The canonical SMILES for 2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane is O=S(=O)(c1ccc(C(F)(F)F)cc1)C(CCC1OCCO1)(CCC1OCCO1)c1cc(F)ccc1F.
What is the InChIKey of 2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane?
The InChIKey is YOARJNLJCRRALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5O6S/c25-17-3-6-20(26)19(15-17)23(9-7-21-32-11-12-33-21,10-8-22-34-13-14-35-22)36(30,31)18-4-1-16(2-5-18)24(27,28)29/h1-6,15,21-22H,7-14H2.
What are the key properties of 2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane?
2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane has a molecular weight of 536.52 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-difluorophenyl)-5-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylpentyl]-1,3-dioxolane is sourced from PubChem (CID 11504769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).