(3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate

C8H12F4O4S — CID 87156627

IUPAC(3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate
SMILESO=S(=O)(OCC(F)(F)F)OC1CCCC(F)C1
InChIInChI=1S/C8H12F4O4S/c9-6-2-1-3-7(4-6)16-17(13,14)15-5-8(10,11)12/h6-7H,1-5H2
InChIKeyCJOROCIFGNUFAQ-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.11
Rot. Bonds4

About (3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate

(3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate (PubChem CID 87156627) has the molecular formula C8H12F4O4S and a molecular weight of 280.24 g/mol. Its IUPAC name is (3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate.

Molecular Properties

Compound Name(3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate
PubChem CID87156627
Molecular FormulaC8H12F4O4S
Molecular Weight280.24 g/mol
Exact Mass280.04
IUPAC Name(3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate
SMILESO=S(=O)(OCC(F)(F)F)OC1CCCC(F)C1
InChIInChI=1S/C8H12F4O4S/c9-6-2-1-3-7(4-6)16-17(13,14)15-5-8(10,11)12/h6-7H,1-5H2
InChIKeyCJOROCIFGNUFAQ-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate?
The IUPAC name of (3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate (CID 87156627) is (3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate.
What is the SMILES notation for (3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate?
The canonical SMILES for (3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate is O=S(=O)(OCC(F)(F)F)OC1CCCC(F)C1.
What is the InChIKey of (3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate?
The InChIKey is CJOROCIFGNUFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4O4S/c9-6-2-1-3-7(4-6)16-17(13,14)15-5-8(10,11)12/h6-7H,1-5H2.
What are the key properties of (3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate?
(3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate has a molecular weight of 280.24 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate is sourced from PubChem (CID 87156627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).