methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol

C27H58O6S — CID 71325331

IUPACmethanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)OCCCCC.CS(=O)(=O)O
InChIInChI=1S/C26H54O3.CH4O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-28-25-26(24-27)29-23-20-6-4-2;1-5(2,3)4/h26-27H,3-25H2,1-2H3;1H3,(H,2,3,4)
InChIKeyMZMITKUGQWTXSI-UHFFFAOYSA-N
MW510.82 g/mol
LogP7.34
Rot. Bonds25

About methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol

methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol (PubChem CID 71325331) has the molecular formula C27H58O6S and a molecular weight of 510.82 g/mol. Its IUPAC name is methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol.

Molecular Properties

Compound Namemethanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
PubChem CID71325331
Molecular FormulaC27H58O6S
Molecular Weight510.82 g/mol
Exact Mass510.40
IUPAC Namemethanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)OCCCCC.CS(=O)(=O)O
InChIInChI=1S/C26H54O3.CH4O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-28-25-26(24-27)29-23-20-6-4-2;1-5(2,3)4/h26-27H,3-25H2,1-2H3;1H3,(H,2,3,4)
InChIKeyMZMITKUGQWTXSI-UHFFFAOYSA-N
XLogP7.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 57.34
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

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
methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol
CID 71407762
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
CID 172690402
2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
CID 10671023
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
sodium;2-dodecoxy-3-hydroxypropane-1-sulfonic acid;hydride
CID 173026378
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol?
The IUPAC name of methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol (CID 71325331) is methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol.
What is the SMILES notation for methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol?
The canonical SMILES for methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol is CCCCCCCCCCCCCCCCCCOCC(CO)OCCCCC.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol?
The InChIKey is MZMITKUGQWTXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O3.CH4O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-28-25-26(24-27)29-23-20-6-4-2;1-5(2,3)4/h26-27H,3-25H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol?
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol has a molecular weight of 510.82 g/mol, XLogP of 7.34, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol is sourced from PubChem (CID 71325331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).