trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol

C8H14F2O3S — CID 177300255

IUPACtrans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol
SMILESC[C@@H]1CCC(S(=O)(=O)C(F)F)C[C@H]1O
InChIInChI=1S/C8H14F2O3S/c1-5-2-3-6(4-7(5)11)14(12,13)8(9)10/h5-8,11H,2-4H2,1H3/t5-,6?,7-/m1/s1
InChIKeyJSSMAPINKVHJLF-YFBHCESUSA-N
MW228.26 g/mol
LogP1.17
Rot. Bonds2

About trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol

trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol (PubChem CID 177300255) has the molecular formula C8H14F2O3S and a molecular weight of 228.26 g/mol. Its IUPAC name is trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol
PubChem CID177300255
Molecular FormulaC8H14F2O3S
Molecular Weight228.26 g/mol
Exact Mass228.06
IUPAC Nametrans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol
SMILESC[C@@H]1CCC(S(=O)(=O)C(F)F)C[C@H]1O
InChIInChI=1S/C8H14F2O3S/c1-5-2-3-6(4-7(5)11)14(12,13)8(9)10/h5-8,11H,2-4H2,1H3/t5-,6?,7-/m1/s1
InChIKeyJSSMAPINKVHJLF-YFBHCESUSA-N
XLogP1.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol (CID 177300255) is trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol is C[C@@H]1CCC(S(=O)(=O)C(F)F)C[C@H]1O.
What is the InChIKey of trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol?
The InChIKey is JSSMAPINKVHJLF-YFBHCESUSA-N. The full InChI is InChI=1S/C8H14F2O3S/c1-5-2-3-6(4-7(5)11)14(12,13)8(9)10/h5-8,11H,2-4H2,1H3/t5-,6?,7-/m1/s1.
What are the key properties of trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol?
trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol has a molecular weight of 228.26 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol is sourced from PubChem (CID 177300255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).