[cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane

C16H23F7O6S3 — CID 163485167

IUPAC[cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane
SMILESO=S(=O)(C1CCCCC1)C(S(=O)(=O)C1CCCCC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H23F7O6S3/c17-14(18,15(19,20)21)16(22,23)32(28,29)13(30(24,25)11-7-3-1-4-8-11)31(26,27)12-9-5-2-6-10-12/h11-13H,1-10H2
InChIKeyCHYGLLLDWJUXGX-UHFFFAOYSA-N
MW540.54 g/mol
LogP3.97
Rot. Bonds7

About [cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane

[cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane (PubChem CID 163485167) has the molecular formula C16H23F7O6S3 and a molecular weight of 540.54 g/mol. Its IUPAC name is [cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane.

Molecular Properties

Compound Name[cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane
PubChem CID163485167
Molecular FormulaC16H23F7O6S3
Molecular Weight540.54 g/mol
Exact Mass540.05
IUPAC Name[cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane
SMILESO=S(=O)(C1CCCCC1)C(S(=O)(=O)C1CCCCC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H23F7O6S3/c17-14(18,15(19,20)21)16(22,23)32(28,29)13(30(24,25)11-7-3-1-4-8-11)31(26,27)12-9-5-2-6-10-12/h11-13H,1-10H2
InChIKeyCHYGLLLDWJUXGX-UHFFFAOYSA-N
XLogP3.97
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane?
The IUPAC name of [cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane (CID 163485167) is [cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane.
What is the SMILES notation for [cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane?
The canonical SMILES for [cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane is O=S(=O)(C1CCCCC1)C(S(=O)(=O)C1CCCCC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane?
The InChIKey is CHYGLLLDWJUXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F7O6S3/c17-14(18,15(19,20)21)16(22,23)32(28,29)13(30(24,25)11-7-3-1-4-8-11)31(26,27)12-9-5-2-6-10-12/h11-13H,1-10H2.
What are the key properties of [cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane?
[cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane has a molecular weight of 540.54 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexylsulfonyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)methyl]sulfonylcyclohexane is sourced from PubChem (CID 163485167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).