2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene

C18H17F4O4S2- — CID 59584280

IUPAC2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene
SMILESO=S(=O)([C-](c1ccc2ccccc2c1)S(=O)(=O)C(F)(F)F)C1CCCC(F)C1
InChIInChI=1S/C18H17F4O4S2/c19-15-6-3-7-16(11-15)27(23,24)17(28(25,26)18(20,21)22)14-9-8-12-4-1-2-5-13(12)10-14/h1-2,4-5,8-10,15-16H,3,6-7,11H2/q-1
InChIKeyUXXXSKFTKVMFIK-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.31
Rot. Bonds4

About 2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene

2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene (PubChem CID 59584280) has the molecular formula C18H17F4O4S2- and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene.

Molecular Properties

Compound Name2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene
PubChem CID59584280
Molecular FormulaC18H17F4O4S2-
Molecular Weight437.46 g/mol
Exact Mass437.05
IUPAC Name2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene
SMILESO=S(=O)([C-](c1ccc2ccccc2c1)S(=O)(=O)C(F)(F)F)C1CCCC(F)C1
InChIInChI=1S/C18H17F4O4S2/c19-15-6-3-7-16(11-15)27(23,24)17(28(25,26)18(20,21)22)14-9-8-12-4-1-2-5-13(12)10-14/h1-2,4-5,8-10,15-16H,3,6-7,11H2/q-1
InChIKeyUXXXSKFTKVMFIK-UHFFFAOYSA-N
XLogP4.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.31
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-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?
The IUPAC name of 2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene (CID 59584280) is 2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene.
What is the SMILES notation for 2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?
The canonical SMILES for 2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene is O=S(=O)([C-](c1ccc2ccccc2c1)S(=O)(=O)C(F)(F)F)C1CCCC(F)C1.
What is the InChIKey of 2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?
The InChIKey is UXXXSKFTKVMFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4O4S2/c19-15-6-3-7-16(11-15)27(23,24)17(28(25,26)18(20,21)22)14-9-8-12-4-1-2-5-13(12)10-14/h1-2,4-5,8-10,15-16H,3,6-7,11H2/q-1.
What are the key properties of 2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?
2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene has a molecular weight of 437.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene is sourced from PubChem (CID 59584280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).