[3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate

C20H21F3O3S — CID 20816526

IUPAC[3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESO=S(=O)(CCCC(F)(F)F)Oc1cccc(-c2cccc3c2CCCC3)c1
InChIInChI=1S/C20H21F3O3S/c21-20(22,23)12-5-13-27(24,25)26-17-9-3-8-16(14-17)19-11-4-7-15-6-1-2-10-18(15)19/h3-4,7-9,11,14H,1-2,5-6,10,12-13H2
InChIKeyRMEURFQHFXDRFP-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.28
Rot. Bonds6

About [3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate

[3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate (PubChem CID 20816526) has the molecular formula C20H21F3O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is [3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
PubChem CID20816526
Molecular FormulaC20H21F3O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name[3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
SMILESO=S(=O)(CCCC(F)(F)F)Oc1cccc(-c2cccc3c2CCCC3)c1
InChIInChI=1S/C20H21F3O3S/c21-20(22,23)12-5-13-27(24,25)26-17-9-3-8-16(14-17)19-11-4-7-15-6-1-2-10-18(15)19/h3-4,7-9,11,14H,1-2,5-6,10,12-13H2
InChIKeyRMEURFQHFXDRFP-UHFFFAOYSA-N
XLogP5.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of [3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate (CID 20816526) is [3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for [3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for [3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate is O=S(=O)(CCCC(F)(F)F)Oc1cccc(-c2cccc3c2CCCC3)c1.
What is the InChIKey of [3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is RMEURFQHFXDRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3S/c21-20(22,23)12-5-13-27(24,25)26-17-9-3-8-16(14-17)19-11-4-7-15-6-1-2-10-18(15)19/h3-4,7-9,11,14H,1-2,5-6,10,12-13H2.
What are the key properties of [3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate?
[3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 398.45 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl] 4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 20816526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).