[(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate

C7H10BrF3O6S — CID 154612466

IUPAC[(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCO[C@@H]1O[C@H](COBr)C[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10BrF3O6S/c1-14-6-5(2-4(16-6)3-15-8)17-18(12,13)7(9,10)11/h4-6H,2-3H2,1H3/t4-,5-,6+/m0/s1
InChIKeyUVFHQSOFSFBMNZ-HCWXCVPCSA-N
MW359.12 g/mol
LogP1.31
Rot. Bonds5

About [(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate

[(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate (PubChem CID 154612466) has the molecular formula C7H10BrF3O6S and a molecular weight of 359.12 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate
PubChem CID154612466
Molecular FormulaC7H10BrF3O6S
Molecular Weight359.12 g/mol
Exact Mass357.93
IUPAC Name[(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCO[C@@H]1O[C@H](COBr)C[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10BrF3O6S/c1-14-6-5(2-4(16-6)3-15-8)17-18(12,13)7(9,10)11/h4-6H,2-3H2,1H3/t4-,5-,6+/m0/s1
InChIKeyUVFHQSOFSFBMNZ-HCWXCVPCSA-N
XLogP1.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.12
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2S,5R)-4,5-dimethoxyoxolan-2-yl]methyl 2-hydroxyacetate
CID 58492842
[(2R,3S,5S)-5-hydroxy-3-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl acetate
CID 88884440
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
CID 16663872
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2R,3R,5R)-2-methoxy-5-(trityloxymethyl)oxolan-3-yl] benzoate
CID 178184680
[(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate
CID 162450764
(5-methoxyoxolan-2-yl)methyl trifluoromethanesulfonate;propane-2,2-diol
CID 144617421
[(2S,3S,4aR,5R,7S,8S,8aS)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] trifluoromethanesulfonate
CID 101086702
N-[[(2S,5R,6S)-5-amino-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoroacetamide
CID 10106433
[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 11371090
[(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 89051207
[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
CID 122391441

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate (CID 154612466) is [(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate is CO[C@@H]1O[C@H](COBr)C[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is UVFHQSOFSFBMNZ-HCWXCVPCSA-N. The full InChI is InChI=1S/C7H10BrF3O6S/c1-14-6-5(2-4(16-6)3-15-8)17-18(12,13)7(9,10)11/h4-6H,2-3H2,1H3/t4-,5-,6+/m0/s1.
What are the key properties of [(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate?
[(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 359.12 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-5-(bromooxymethyl)-2-methoxyoxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 154612466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).