[(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate

C19H35F3O5S — CID 118172971

IUPAC[(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
SMILESCCCCCCCCCCCCOC[C@H]1CC[C@@H](COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C19H35F3O5S/c1-2-3-4-5-6-7-8-9-10-11-14-25-15-17-12-13-18(27-17)16-26-28(23,24)19(20,21)22/h17-18H,2-16H2,1H3/t17-,18+/m1/s1
InChIKeyGYTCRZPBWZIACX-MSOLQXFVSA-N
MW432.55 g/mol
LogP5.34
Rot. Bonds16

About [(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate

[(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate (PubChem CID 118172971) has the molecular formula C19H35F3O5S and a molecular weight of 432.55 g/mol. Its IUPAC name is [(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
PubChem CID118172971
Molecular FormulaC19H35F3O5S
Molecular Weight432.55 g/mol
Exact Mass432.22
IUPAC Name[(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
SMILESCCCCCCCCCCCCOC[C@H]1CC[C@@H](COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C19H35F3O5S/c1-2-3-4-5-6-7-8-9-10-11-14-25-15-17-12-13-18(27-17)16-26-28(23,24)19(20,21)22/h17-18H,2-16H2,1H3/t17-,18+/m1/s1
InChIKeyGYTCRZPBWZIACX-MSOLQXFVSA-N
XLogP5.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 158133402
CID 158133402
[(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium
CID 140746023
2-(hexadecoxymethyl)-5-methyloxolane
CID 68865458
butane;2-(dodecoxymethyl)-5-methyloxolane
CID 144869881
[(2R,4R)-4-(hexadecoxymethyl)oxetan-2-yl]methanol
CID 139910442
N-[[5-(hexoxymethyl)oxolan-2-yl]methyl]ethanamine
CID 55077566
2,6-bis(dodecoxymethyl)-1,4-dioxane
CID 102503565
N-[[5-(heptoxymethyl)oxolan-2-yl]methyl]cyclopropanamine
CID 62457537
N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine
CID 144869857
[(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate
CID 86678303
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate (CID 118172971) is [(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate is CCCCCCCCCCCCOC[C@H]1CC[C@@H](COS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of [(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is GYTCRZPBWZIACX-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H35F3O5S/c1-2-3-4-5-6-7-8-9-10-11-14-25-15-17-12-13-18(27-17)16-26-28(23,24)19(20,21)22/h17-18H,2-16H2,1H3/t17-,18+/m1/s1.
What are the key properties of [(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate?
[(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 432.55 g/mol, XLogP of 5.34, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(dodecoxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 118172971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).