[(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate

C28H55F3O5S — CID 86678303

IUPAC[(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate
SMILESCCCCCCCCCCCCOC[C@H](COS(=O)(=O)C(F)(F)F)OCCCCCCCCCCCC
InChIInChI=1S/C28H55F3O5S/c1-3-5-7-9-11-13-15-17-19-21-23-34-25-27(26-36-37(32,33)28(29,30)31)35-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3/t27-/m1/s1
InChIKeyFOIMMKNACMNYAK-HHHXNRCGSA-N
MW560.80 g/mol
LogP9.10
Rot. Bonds28

About [(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate

[(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate (PubChem CID 86678303) has the molecular formula C28H55F3O5S and a molecular weight of 560.80 g/mol. Its IUPAC name is [(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate
PubChem CID86678303
Molecular FormulaC28H55F3O5S
Molecular Weight560.80 g/mol
Exact Mass560.37
IUPAC Name[(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate
SMILESCCCCCCCCCCCCOC[C@H](COS(=O)(=O)C(F)(F)F)OCCCCCCCCCCCC
InChIInChI=1S/C28H55F3O5S/c1-3-5-7-9-11-13-15-17-19-21-23-34-25-27(26-36-37(32,33)28(29,30)31)35-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3/t27-/m1/s1
InChIKeyFOIMMKNACMNYAK-HHHXNRCGSA-N
XLogP9.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.80
LogP ≤ 59.10
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

[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 19891154
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
CID 6331016
CID 6331016
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331
(2-ethoxy-3-hexadecoxypropyl) methanesulfonate
CID 19965693
[(3R)-1,1-difluoro-3,4-dihexoxybutyl]phosphonic acid
CID 102506222
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane
CID 160767602

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate?
The IUPAC name of [(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate (CID 86678303) is [(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate?
The canonical SMILES for [(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate is CCCCCCCCCCCCOC[C@H](COS(=O)(=O)C(F)(F)F)OCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate?
The InChIKey is FOIMMKNACMNYAK-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H55F3O5S/c1-3-5-7-9-11-13-15-17-19-21-23-34-25-27(26-36-37(32,33)28(29,30)31)35-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3/t27-/m1/s1.
What are the key properties of [(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate?
[(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate has a molecular weight of 560.80 g/mol, XLogP of 9.10, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate is sourced from PubChem (CID 86678303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).