methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate

C10H17F3O5S — CID 167496461

IUPACmethyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate
SMILESCOC(=O)[C@@H](CCC(C)(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O5S/c1-9(2,3)6-5-7(8(14)17-4)18-19(15,16)10(11,12)13/h7H,5-6H2,1-4H3/t7-/m1/s1
InChIKeyRSHWGBSUDFCITM-SSDOTTSWSA-N
MW306.30 g/mol
LogP2.22
Rot. Bonds5

About methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate

methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate (PubChem CID 167496461) has the molecular formula C10H17F3O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate.

Molecular Properties

Compound Namemethyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate
PubChem CID167496461
Molecular FormulaC10H17F3O5S
Molecular Weight306.30 g/mol
Exact Mass306.07
IUPAC Namemethyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate
SMILESCOC(=O)[C@@H](CCC(C)(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O5S/c1-9(2,3)6-5-7(8(14)17-4)18-19(15,16)10(11,12)13/h7H,5-6H2,1-4H3/t7-/m1/s1
InChIKeyRSHWGBSUDFCITM-SSDOTTSWSA-N
XLogP2.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
CID 165125433
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 11747870
tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate
CID 118877890
methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate
CID 59544976
methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318
methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate
CID 76786035
(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 87372021
[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
CID 59038139
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
2-acetyloxy-5,5-dimethylhexanoic acid
CID 174761452
methyl (2S)-3-fluorosulfonyl-2-methylpropanoate
CID 124709340

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate?
The IUPAC name of methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate (CID 167496461) is methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate.
What is the SMILES notation for methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate?
The canonical SMILES for methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate is COC(=O)[C@@H](CCC(C)(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate?
The InChIKey is RSHWGBSUDFCITM-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17F3O5S/c1-9(2,3)6-5-7(8(14)17-4)18-19(15,16)10(11,12)13/h7H,5-6H2,1-4H3/t7-/m1/s1.
What are the key properties of methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate?
methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate has a molecular weight of 306.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate is sourced from PubChem (CID 167496461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).