methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol

C23H50O6S — CID 71407762

IUPACmethanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](CO)OC.CS(=O)(=O)O
InChIInChI=1S/C22H46O3.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-22(20-23)24-2;1-5(2,3)4/h22-23H,3-21H2,1-2H3;1H3,(H,2,3,4)/t22-;/m1./s1
InChIKeyPFCMNWVMEGARSE-VZYDHVRKSA-N
MW454.71 g/mol
LogP5.78
Rot. Bonds21

About methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol

methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol (PubChem CID 71407762) has the molecular formula C23H50O6S and a molecular weight of 454.71 g/mol. Its IUPAC name is methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol.

Molecular Properties

Compound Namemethanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol
PubChem CID71407762
Molecular FormulaC23H50O6S
Molecular Weight454.71 g/mol
Exact Mass454.33
IUPAC Namemethanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](CO)OC.CS(=O)(=O)O
InChIInChI=1S/C22H46O3.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-22(20-23)24-2;1-5(2,3)4/h22-23H,3-21H2,1-2H3;1H3,(H,2,3,4)/t22-;/m1./s1
InChIKeyPFCMNWVMEGARSE-VZYDHVRKSA-N
XLogP5.78
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
(1-hydroxy-3-tetradecoxypropan-2-yl) methyl carbonate
CID 54143441
(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
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
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
(2S)-2-hydroperoxy-3-pentoxypropan-1-ol
CID 87237647
methane;1-(2-methoxybutoxy)hexadecane
CID 161162906

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol?
The IUPAC name of methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol (CID 71407762) is methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol.
What is the SMILES notation for methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol?
The canonical SMILES for methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol is CCCCCCCCCCCCCCCCCCOC[C@@H](CO)OC.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol?
The InChIKey is PFCMNWVMEGARSE-VZYDHVRKSA-N. The full InChI is InChI=1S/C22H46O3.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-22(20-23)24-2;1-5(2,3)4/h22-23H,3-21H2,1-2H3;1H3,(H,2,3,4)/t22-;/m1./s1.
What are the key properties of methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol?
methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol has a molecular weight of 454.71 g/mol, XLogP of 5.78, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol is sourced from PubChem (CID 71407762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).