trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate

C9H14F6O6S2 — CID 91351531

IUPACtrans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC[C@@H]1CCCC[C@H]1O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H14O.C2F6O5S2/c1-6-4-2-3-5-7(6)8;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h6-8H,2-5H2,1H3;/t6-,7-;/m1./s1
InChIKeyNFUALKQWTBCRGA-ZJLYAJKPSA-N
MW396.33 g/mol
LogP2.26
Rot. Bonds2

About trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate

trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 91351531) has the molecular formula C9H14F6O6S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID91351531
Molecular FormulaC9H14F6O6S2
Molecular Weight396.33 g/mol
Exact Mass396.01
IUPAC Nametrans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC[C@@H]1CCCC[C@H]1O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H14O.C2F6O5S2/c1-6-4-2-3-5-7(6)8;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h6-8H,2-5H2,1H3;/t6-,7-;/m1./s1
InChIKeyNFUALKQWTBCRGA-ZJLYAJKPSA-N
XLogP2.26
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;(1R)-2-methylcyclohexan-1-ol
CID 142359109
2-methylcyclododecan-1-ol
CID 13130078
ethane;trans-(1S,2S)-2-methylcyclohexan-1-ol
CID 143642035
ethane;2-methylcyclohexan-1-ol;2-methylcyclopentan-1-ol
CID 157029785
cis-(1S,2R)-2-methylcyclopentan-1-ol
CID 642631
acetic acid;2-methylcyclopentan-1-ol
CID 71356720
dilithium;pentakis(1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene);1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;cis-(1R,2S)-1,2-dimethylcyclohexane;tetrakis(dichlorozirconium(2+));[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate;7-oxabicyclo[4.1.0]heptane;trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate;zirconium(4+)
CID 162275687
(methyldisulfanyl)methane;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 23649989
(1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate
CID 87647961
2-fluoro-1-hydroxy-1-(2-hydroxycyclohexyl)oxypropane-2-sulfonic acid
CID 158158313
carbon dioxide;methane;methanol;2-methylcyclohexan-1-ol;7-oxabicyclo[4.1.0]heptane
CID 162180777
1,1,1-trifluoro-N-(2-methylcycloheptyl)methanesulfonamide
CID 143893294

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 91351531) is trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate is C[C@@H]1CCCC[C@H]1O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is NFUALKQWTBCRGA-ZJLYAJKPSA-N. The full InChI is InChI=1S/C7H14O.C2F6O5S2/c1-6-4-2-3-5-7(6)8;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h6-8H,2-5H2,1H3;/t6-,7-;/m1./s1.
What are the key properties of trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate?
trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 396.33 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 91351531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).