[(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate

C12H18F4O4S — CID 101403612

IUPAC[(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H]1C[C@@H](C2CCCCC2)OC[C@H]1F)C(F)(F)F
InChIInChI=1S/C12H18F4O4S/c13-9-7-19-10(8-4-2-1-3-5-8)6-11(9)20-21(17,18)12(14,15)16/h8-11H,1-7H2/t9-,10+,11+/m1/s1
InChIKeyDSOXNFMJBZGHCP-VWYCJHECSA-N
MW334.33 g/mol
LogP2.93
Rot. Bonds3

About [(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate

[(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate (PubChem CID 101403612) has the molecular formula C12H18F4O4S and a molecular weight of 334.33 g/mol. Its IUPAC name is [(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate
PubChem CID101403612
Molecular FormulaC12H18F4O4S
Molecular Weight334.33 g/mol
Exact Mass334.09
IUPAC Name[(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(O[C@H]1C[C@@H](C2CCCCC2)OC[C@H]1F)C(F)(F)F
InChIInChI=1S/C12H18F4O4S/c13-9-7-19-10(8-4-2-1-3-5-8)6-11(9)20-21(17,18)12(14,15)16/h8-11H,1-7H2/t9-,10+,11+/m1/s1
InChIKeyDSOXNFMJBZGHCP-VWYCJHECSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
CID 118669106
[(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl] trifluoromethanesulfonate
CID 176697932
[(3R,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;(3R,3aR,6S,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 161303119
[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 101489532
(2-methylsulfonylcyclopentyl) trifluoromethanesulfonate
CID 102621211
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl trifluoromethanesulfonate
CID 175167610
[(3aR,4S,5R,6aS)-4-acetamidospiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl] trifluoromethanesulfonate
CID 10715232
CID 87994046
CID 87994046
oxan-4-yl trifluoromethanesulfonate
CID 22736208
dicyclohexylsilyl trifluoromethanesulfonate
CID 152622739
(1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate
CID 87647961
[dicyclohexyl(trifluoromethylsulfonyloxy)stannyl] trifluoromethanesulfonate
CID 134991187

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate (CID 101403612) is [(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate is O=S(=O)(O[C@H]1C[C@@H](C2CCCCC2)OC[C@H]1F)C(F)(F)F.
What is the InChIKey of [(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate?
The InChIKey is DSOXNFMJBZGHCP-VWYCJHECSA-N. The full InChI is InChI=1S/C12H18F4O4S/c13-9-7-19-10(8-4-2-1-3-5-8)6-11(9)20-21(17,18)12(14,15)16/h8-11H,1-7H2/t9-,10+,11+/m1/s1.
What are the key properties of [(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate?
[(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate has a molecular weight of 334.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-2-cyclohexyl-5-fluorooxan-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 101403612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).