1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene

C18H8F16O4S2 — CID 59584251

IUPAC1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene
SMILESO=S(=O)(CCC(F)(F)F)C(c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H8F16O4S2/c19-8-5-6(11(22)14(25)13(24)10(5)21)9(20)12(23)7(8)15(39(35,36)2-1-16(26,27)28)40(37,38)4(18(32,33)34)3-17(29,30)31/h4,15H,1-3H2
InChIKeyHMXLPQBCASSQJV-UHFFFAOYSA-N
MW656.36 g/mol
LogP6.48
Rot. Bonds7

About 1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene

1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene (PubChem CID 59584251) has the molecular formula C18H8F16O4S2 and a molecular weight of 656.36 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene
PubChem CID59584251
Molecular FormulaC18H8F16O4S2
Molecular Weight656.36 g/mol
Exact Mass655.96
IUPAC Name1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene
SMILESO=S(=O)(CCC(F)(F)F)C(c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H8F16O4S2/c19-8-5-6(11(22)14(25)13(24)10(5)21)9(20)12(23)7(8)15(39(35,36)2-1-16(26,27)28)40(37,38)4(18(32,33)34)3-17(29,30)31/h4,15H,1-3H2
InChIKeyHMXLPQBCASSQJV-UHFFFAOYSA-N
XLogP6.48
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.36
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene?
The IUPAC name of 1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene (CID 59584251) is 1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene.
What is the SMILES notation for 1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene?
The canonical SMILES for 1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene is O=S(=O)(CCC(F)(F)F)C(c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene?
The InChIKey is HMXLPQBCASSQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F16O4S2/c19-8-5-6(11(22)14(25)13(24)10(5)21)9(20)12(23)7(8)15(39(35,36)2-1-16(26,27)28)40(37,38)4(18(32,33)34)3-17(29,30)31/h4,15H,1-3H2.
What are the key properties of 1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene?
1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene has a molecular weight of 656.36 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,8-heptafluoro-7-[1,1,1,4,4,4-hexafluorobutan-2-ylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]naphthalene is sourced from PubChem (CID 59584251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).