1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate

C14H28O9S — CID 10714329

IUPAC1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C14H28O9S/c1-24(15,16)23-13-14-12-21-9-8-19-5-4-17-2-3-18-6-7-20-10-11-22-14/h14H,2-13H2,1H3
InChIKeyFVLNCPAQOZISSB-UHFFFAOYSA-N
MW372.44 g/mol
LogP-0.56
Rot. Bonds3

About 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate

1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate (PubChem CID 10714329) has the molecular formula C14H28O9S and a molecular weight of 372.44 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate
PubChem CID10714329
Molecular FormulaC14H28O9S
Molecular Weight372.44 g/mol
Exact Mass372.15
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C14H28O9S/c1-24(15,16)23-13-14-12-21-9-8-19-5-4-17-2-3-18-6-7-20-10-11-22-14/h14H,2-13H2,1H3
InChIKeyFVLNCPAQOZISSB-UHFFFAOYSA-N
XLogP-0.56
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-oxan-2-yl]methyl methanesulfonate
CID 86621777
2-(ethoxymethyl)-1,4-dioxane
CID 20725722
oxetan-3-ylmethyl methanesulfonate
CID 86680078
(2S)-2-(propan-2-yloxymethyl)-1,4-dioxane
CID 167458864
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxacyclopentadecane
CID 15568934
[2-[3-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]azetidin-1-yl]pyrimidin-4-yl]methyl methanesulfonate
CID 138609416
1,4-dioxan-2-ylmethyl methyl carbonate
CID 21305997
2-(butan-2-yloxymethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 118052162
2-(prop-2-enoxymethyl)-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 13070592
(2S)-2-[[(2S)-3-methylbutan-2-yl]oxymethyl]-1,4-dioxane
CID 167458632
2-(iodomethyl)-1,4,7,10,13-pentaoxacyclopentadecane
CID 11760168
N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine
CID 61023583

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate (CID 10714329) is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate is CS(=O)(=O)OCC1COCCOCCOCCOCCOCCO1.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate?
The InChIKey is FVLNCPAQOZISSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O9S/c1-24(15,16)23-13-14-12-21-9-8-19-5-4-17-2-3-18-6-7-20-10-11-22-14/h14H,2-13H2,1H3.
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate?
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate has a molecular weight of 372.44 g/mol, XLogP of -0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate is sourced from PubChem (CID 10714329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).