1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene

C17H3F19O4S2 — CID 59584341

IUPAC1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene
SMILESO=S(=O)(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H3F19O4S2/c18-5-2-3(8(21)11(24)10(23)7(2)20)6(19)9(22)4(5)12(42(39,40)17(34,35)36)41(37,38)1-13(14(25,26)27,15(28,29)30)16(31,32)33/h12H,1H2
InChIKeyNPFGXGQHBUTYAV-UHFFFAOYSA-N
MW696.30 g/mol
LogP6.83
Rot. Bonds5

About 1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene

1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene (PubChem CID 59584341) has the molecular formula C17H3F19O4S2 and a molecular weight of 696.30 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene
PubChem CID59584341
Molecular FormulaC17H3F19O4S2
Molecular Weight696.30 g/mol
Exact Mass695.92
IUPAC Name1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene
SMILESO=S(=O)(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H3F19O4S2/c18-5-2-3(8(21)11(24)10(23)7(2)20)6(19)9(22)4(5)12(42(39,40)17(34,35)36)41(37,38)1-13(14(25,26)27,15(28,29)30)16(31,32)33/h12H,1H2
InChIKeyNPFGXGQHBUTYAV-UHFFFAOYSA-N
XLogP6.83
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.30
LogP ≤ 56.83
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-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?
The IUPAC name of 1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene (CID 59584341) is 1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene.
What is the SMILES notation for 1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?
The canonical SMILES for 1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene is O=S(=O)(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?
The InChIKey is NPFGXGQHBUTYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H3F19O4S2/c18-5-2-3(8(21)11(24)10(23)7(2)20)6(19)9(22)4(5)12(42(39,40)17(34,35)36)41(37,38)1-13(14(25,26)27,15(28,29)30)16(31,32)33/h12H,1H2.
What are the key properties of 1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?
1,2,3,4,5,6,8-heptafluoro-7-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene has a molecular weight of 696.30 g/mol, XLogP of 6.83, 5 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-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene is sourced from PubChem (CID 59584341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).