[3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate

C21H24F3NO4S — CID 59897959

IUPAC[3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESCCCN1Cc2cccc(Oc3cccc(OS(=O)(=O)CCCC(F)(F)F)c3)c2C1
InChIInChI=1S/C21H24F3NO4S/c1-2-11-25-14-16-6-3-9-20(19(16)15-25)28-17-7-4-8-18(13-17)29-30(26,27)12-5-10-21(22,23)24/h3-4,6-9,13H,2,5,10-12,14-15H2,1H3
InChIKeyHORQFNJXUJWBBH-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.26
Rot. Bonds9

About [3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate

[3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate (PubChem CID 59897959) has the molecular formula C21H24F3NO4S and a molecular weight of 443.49 g/mol. Its IUPAC name is [3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
PubChem CID59897959
Molecular FormulaC21H24F3NO4S
Molecular Weight443.49 g/mol
Exact Mass443.14
IUPAC Name[3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESCCCN1Cc2cccc(Oc3cccc(OS(=O)(=O)CCCC(F)(F)F)c3)c2C1
InChIInChI=1S/C21H24F3NO4S/c1-2-11-25-14-16-6-3-9-20(19(16)15-25)28-17-7-4-8-18(13-17)29-30(26,27)12-5-10-21(22,23)24/h3-4,6-9,13H,2,5,10-12,14-15H2,1H3
InChIKeyHORQFNJXUJWBBH-UHFFFAOYSA-N
XLogP5.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate with MolForge

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Related Compounds

[3-[2-(trifluoromethoxy)phenoxy]phenyl] pentane-1-sulfonate
CID 20738786
[3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
CID 20816526
[3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
CID 20816476
[3-[6-(azidomethyl)naphthalen-1-yl]oxyphenyl] butane-1-sulfonate
CID 59897932
4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide
CID 57129065
phenyl dodecane-1-sulfonate;titanium
CID 174899934
calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
CID 174591731
N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide
CID 91661751
naphthalen-1-yl pentane-1-sulfonate;neodymium
CID 174595330
naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
2-[2-oxo-2-[(2-propyl-1,3-dihydroisoindol-4-yl)amino]ethoxy]-N-(2-propyl-1,3-dihydroisoindol-4-yl)acetamide
CID 166186487
1-bromo-2-methyl-3-[3-(6,6,6-trifluorohexoxy)phenoxy]benzene
CID 142130878

Frequently Asked Questions

What is the IUPAC name of [3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of [3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate (CID 59897959) is [3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for [3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for [3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate is CCCN1Cc2cccc(Oc3cccc(OS(=O)(=O)CCCC(F)(F)F)c3)c2C1.
What is the InChIKey of [3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is HORQFNJXUJWBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4S/c1-2-11-25-14-16-6-3-9-20(19(16)15-25)28-17-7-4-8-18(13-17)29-30(26,27)12-5-10-21(22,23)24/h3-4,6-9,13H,2,5,10-12,14-15H2,1H3.
What are the key properties of [3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate?
[3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 443.49 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-propyl-1,3-dihydroisoindol-4-yl)oxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 59897959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).