[(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate

C21H44O7S2 — CID 98094946

IUPAC[(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate
SMILESCCCCCCCCCCCCCCCCOC[C@@H](COS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C21H44O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(28-30(3,24)25)20-27-29(2,22)23/h21H,4-20H2,1-3H3/t21-/m0/s1
InChIKeyUHSKKATYJIRNMY-NRFANRHFSA-N
MW472.71 g/mol
LogP4.81
Rot. Bonds22

About [(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate

[(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate (PubChem CID 98094946) has the molecular formula C21H44O7S2 and a molecular weight of 472.71 g/mol. Its IUPAC name is [(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate
PubChem CID98094946
Molecular FormulaC21H44O7S2
Molecular Weight472.71 g/mol
Exact Mass472.25
IUPAC Name[(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate
SMILESCCCCCCCCCCCCCCCCOC[C@@H](COS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C21H44O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(28-30(3,24)25)20-27-29(2,22)23/h21H,4-20H2,1-3H3/t21-/m0/s1
InChIKeyUHSKKATYJIRNMY-NRFANRHFSA-N
XLogP4.81
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.71
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-3-hexadecoxypropyl) methanesulfonate
CID 19965693
2-(2-hexadecoxyethoxy)ethyl methanesulfonate
CID 174987628
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
methane;pentyl methanesulfonate
CID 158804088
2-octyldodecyl methanesulfonate
CID 19905964
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
[(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate
CID 86678303
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate?
The IUPAC name of [(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate (CID 98094946) is [(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate.
What is the SMILES notation for [(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate?
The canonical SMILES for [(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate is CCCCCCCCCCCCCCCCOC[C@@H](COS(C)(=O)=O)OS(C)(=O)=O.
What is the InChIKey of [(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate?
The InChIKey is UHSKKATYJIRNMY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H44O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(28-30(3,24)25)20-27-29(2,22)23/h21H,4-20H2,1-3H3/t21-/m0/s1.
What are the key properties of [(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate?
[(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate has a molecular weight of 472.71 g/mol, XLogP of 4.81, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate is sourced from PubChem (CID 98094946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).