(2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate

C12H17F3O4S — CID 162606023

IUPAC(2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate
SMILESC=C(C)C1CCC(C)C(OC(=O)C(F)(F)S(=O)(=O)F)C1
InChIInChI=1S/C12H17F3O4S/c1-7(2)9-5-4-8(3)10(6-9)19-11(16)12(13,14)20(15,17)18/h8-10H,1,4-6H2,2-3H3
InChIKeyYDYNXZJLVDPVQT-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.80
Rot. Bonds4

About (2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate

(2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate (PubChem CID 162606023) has the molecular formula C12H17F3O4S and a molecular weight of 314.33 g/mol. Its IUPAC name is (2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate.

Molecular Properties

Compound Name(2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate
PubChem CID162606023
Molecular FormulaC12H17F3O4S
Molecular Weight314.33 g/mol
Exact Mass314.08
IUPAC Name(2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate
SMILESC=C(C)C1CCC(C)C(OC(=O)C(F)(F)S(=O)(=O)F)C1
InChIInChI=1S/C12H17F3O4S/c1-7(2)9-5-4-8(3)10(6-9)19-11(16)12(13,14)20(15,17)18/h8-10H,1,4-6H2,2-3H3
InChIKeyYDYNXZJLVDPVQT-UHFFFAOYSA-N
XLogP2.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate?
The IUPAC name of (2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate (CID 162606023) is (2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate.
What is the SMILES notation for (2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate?
The canonical SMILES for (2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate is C=C(C)C1CCC(C)C(OC(=O)C(F)(F)S(=O)(=O)F)C1.
What is the InChIKey of (2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate?
The InChIKey is YDYNXZJLVDPVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O4S/c1-7(2)9-5-4-8(3)10(6-9)19-11(16)12(13,14)20(15,17)18/h8-10H,1,4-6H2,2-3H3.
What are the key properties of (2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate?
(2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate has a molecular weight of 314.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2-difluoro-2-fluorosulfonylacetate is sourced from PubChem (CID 162606023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).