[1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane

C26H40F6O4S2 — CID 155276330

IUPAC[1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane
SMILESC=C(CC(C1CCCCC1)(C1CCCCC1)C1CCCCC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C26H40F6O4S2/c1-19(38(35,36)26(31,32)24(27,28)25(29,30)37(2,33)34)18-23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h20-22H,1,3-18H2,2H3
InChIKeyYJWLSJORWCBFPP-UHFFFAOYSA-N
MW594.72 g/mol
LogP7.90
Rot. Bonds10

About [1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane

[1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane (PubChem CID 155276330) has the molecular formula C26H40F6O4S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is [1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane.

Molecular Properties

Compound Name[1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane
PubChem CID155276330
Molecular FormulaC26H40F6O4S2
Molecular Weight594.72 g/mol
Exact Mass594.23
IUPAC Name[1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane
SMILESC=C(CC(C1CCCCC1)(C1CCCCC1)C1CCCCC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C26H40F6O4S2/c1-19(38(35,36)26(31,32)24(27,28)25(29,30)37(2,33)34)18-23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h20-22H,1,3-18H2,2H3
InChIKeyYJWLSJORWCBFPP-UHFFFAOYSA-N
XLogP7.90
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane?
The IUPAC name of [1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane (CID 155276330) is [1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane.
What is the SMILES notation for [1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane?
The canonical SMILES for [1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane is C=C(CC(C1CCCCC1)(C1CCCCC1)C1CCCCC1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O.
What is the InChIKey of [1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane?
The InChIKey is YJWLSJORWCBFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F6O4S2/c1-19(38(35,36)26(31,32)24(27,28)25(29,30)37(2,33)34)18-23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h20-22H,1,3-18H2,2H3.
What are the key properties of [1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane?
[1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane has a molecular weight of 594.72 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dicyclohexyl-3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylbut-3-enyl]cyclohexane is sourced from PubChem (CID 155276330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).