[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate

C14H16F6O3S — CID 58719222

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)Oc1ccc(C(C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H16F6O3S/c1-4-9(2)24(21,22)23-11-7-5-10(6-8-11)12(3,13(15,16)17)14(18,19)20/h5-9H,4H2,1-3H3
InChIKeyFKACFHPYGKOTGD-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.58
Rot. Bonds5

About [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate

[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate (PubChem CID 58719222) has the molecular formula C14H16F6O3S and a molecular weight of 378.33 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate
PubChem CID58719222
Molecular FormulaC14H16F6O3S
Molecular Weight378.33 g/mol
Exact Mass378.07
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)Oc1ccc(C(C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H16F6O3S/c1-4-9(2)24(21,22)23-11-7-5-10(6-8-11)12(3,13(15,16)17)14(18,19)20/h5-9H,4H2,1-3H3
InChIKeyFKACFHPYGKOTGD-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.58
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 [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate (CID 58719222) is [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate is CCC(C)S(=O)(=O)Oc1ccc(C(C)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate?
The InChIKey is FKACFHPYGKOTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O3S/c1-4-9(2)24(21,22)23-11-7-5-10(6-8-11)12(3,13(15,16)17)14(18,19)20/h5-9H,4H2,1-3H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate?
[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate has a molecular weight of 378.33 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl] butane-2-sulfonate is sourced from PubChem (CID 58719222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).