(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate

C15H24F4O4S — CID 58260920

IUPAC(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OCCCCC(F)(F)C(F)(F)S(C)(=O)=O)CC1
InChIInChI=1S/C15H24F4O4S/c1-11-5-7-12(8-6-11)13(20)23-10-4-3-9-14(16,17)15(18,19)24(2,21)22/h11-12H,3-10H2,1-2H3
InChIKeyRVHJMYOIMSCXHT-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.80
Rot. Bonds8

About (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate

(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate (PubChem CID 58260920) has the molecular formula C15H24F4O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate
PubChem CID58260920
Molecular FormulaC15H24F4O4S
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OCCCCC(F)(F)C(F)(F)S(C)(=O)=O)CC1
InChIInChI=1S/C15H24F4O4S/c1-11-5-7-12(8-6-11)13(20)23-10-4-3-9-14(16,17)15(18,19)24(2,21)22/h11-12H,3-10H2,1-2H3
InChIKeyRVHJMYOIMSCXHT-UHFFFAOYSA-N
XLogP3.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate (CID 58260920) is (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)OCCCCC(F)(F)C(F)(F)S(C)(=O)=O)CC1.
What is the InChIKey of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is RVHJMYOIMSCXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F4O4S/c1-11-5-7-12(8-6-11)13(20)23-10-4-3-9-14(16,17)15(18,19)24(2,21)22/h11-12H,3-10H2,1-2H3.
What are the key properties of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate?
(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58260920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).