2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene

C18H14F9O4S2- — CID 59584247

IUPAC2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene
SMILESO=S(=O)(CCC(F)(F)F)[C-](c1ccc2ccccc2c1)S(=O)(=O)C(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H14F9O4S2/c19-16(20,21)7-8-32(28,29)15(13-6-5-11-3-1-2-4-12(11)9-13)33(30,31)14(18(25,26)27)10-17(22,23)24/h1-6,9,14H,7-8,10H2/q-1
InChIKeyOEIAKAILVCLYNB-UHFFFAOYSA-N
MW529.42 g/mol
LogP5.34
Rot. Bonds7

About 2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene

2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene (PubChem CID 59584247) has the molecular formula C18H14F9O4S2- and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene.

Molecular Properties

Compound Name2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene
PubChem CID59584247
Molecular FormulaC18H14F9O4S2-
Molecular Weight529.42 g/mol
Exact Mass529.02
IUPAC Name2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene
SMILESO=S(=O)(CCC(F)(F)F)[C-](c1ccc2ccccc2c1)S(=O)(=O)C(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H14F9O4S2/c19-16(20,21)7-8-32(28,29)15(13-6-5-11-3-1-2-4-12(11)9-13)33(30,31)14(18(25,26)27)10-17(22,23)24/h1-6,9,14H,7-8,10H2/q-1
InChIKeyOEIAKAILVCLYNB-UHFFFAOYSA-N
XLogP5.34
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene?
The IUPAC name of 2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene (CID 59584247) is 2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene.
What is the SMILES notation for 2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene?
The canonical SMILES for 2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene is O=S(=O)(CCC(F)(F)F)[C-](c1ccc2ccccc2c1)S(=O)(=O)C(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene?
The InChIKey is OEIAKAILVCLYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F9O4S2/c19-16(20,21)7-8-32(28,29)15(13-6-5-11-3-1-2-4-12(11)9-13)33(30,31)14(18(25,26)27)10-17(22,23)24/h1-6,9,14H,7-8,10H2/q-1.
What are the key properties of 2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene?
2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene has a molecular weight of 529.42 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene is sourced from PubChem (CID 59584247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).