1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene

C18H7F15O4S2 — CID 59584246

IUPAC1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene
SMILESO=S(=O)(C1C(F)C(F)C(F)C(F)C1F)C(c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H7F15O4S2/c19-4-1-2(7(22)10(25)9(24)6(1)21)5(20)8(23)3(4)17(39(36,37)18(31,32)33)38(34,35)16-14(29)12(27)11(26)13(28)15(16)30/h11-17H
InChIKeyKJPKELBDKPIDGX-UHFFFAOYSA-N
MW636.35 g/mol
LogP5.23
Rot. Bonds4

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

1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene (PubChem CID 59584246) has the molecular formula C18H7F15O4S2 and a molecular weight of 636.35 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene
PubChem CID59584246
Molecular FormulaC18H7F15O4S2
Molecular Weight636.35 g/mol
Exact Mass635.95
IUPAC Name1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene
SMILESO=S(=O)(C1C(F)C(F)C(F)C(F)C1F)C(c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H7F15O4S2/c19-4-1-2(7(22)10(25)9(24)6(1)21)5(20)8(23)3(4)17(39(36,37)18(31,32)33)38(34,35)16-14(29)12(27)11(26)13(28)15(16)30/h11-17H
InChIKeyKJPKELBDKPIDGX-UHFFFAOYSA-N
XLogP5.23
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.35
LogP ≤ 55.23
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'}

Analyze 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?
The IUPAC name of 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene (CID 59584246) is 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene.
What is the SMILES notation for 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?
The canonical SMILES for 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene is O=S(=O)(C1C(F)C(F)C(F)C(F)C1F)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-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?
The InChIKey is KJPKELBDKPIDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7F15O4S2/c19-4-1-2(7(22)10(25)9(24)6(1)21)5(20)8(23)3(4)17(39(36,37)18(31,32)33)38(34,35)16-14(29)12(27)11(26)13(28)15(16)30/h11-17H.
What are the key properties of 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?
1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene has a molecular weight of 636.35 g/mol, XLogP of 5.23, 4 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-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene is sourced from PubChem (CID 59584246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).