1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate

C21H40O7S — CID 10694226

IUPAC1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate
SMILESCCCCCCCCCCCCCC(OS(C)(=O)=O)C1CC(CO)(CO)OC1=O
InChIInChI=1S/C21H40O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(28-29(2,25)26)18-15-21(16-22,17-23)27-20(18)24/h18-19,22-23H,3-17H2,1-2H3
InChIKeyGQOCOFRKICORHW-UHFFFAOYSA-N
MW436.61 g/mol
LogP3.32
Rot. Bonds17

About 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate

1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate (PubChem CID 10694226) has the molecular formula C21H40O7S and a molecular weight of 436.61 g/mol. Its IUPAC name is 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate.

Molecular Properties

Compound Name1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate
PubChem CID10694226
Molecular FormulaC21H40O7S
Molecular Weight436.61 g/mol
Exact Mass436.25
IUPAC Name1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate
SMILESCCCCCCCCCCCCCC(OS(C)(=O)=O)C1CC(CO)(CO)OC1=O
InChIInChI=1S/C21H40O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(28-29(2,25)26)18-15-21(16-22,17-23)27-20(18)24/h18-19,22-23H,3-17H2,1-2H3
InChIKeyGQOCOFRKICORHW-UHFFFAOYSA-N
XLogP3.32
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.61
LogP ≤ 53.32
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate?
The IUPAC name of 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate (CID 10694226) is 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate.
What is the SMILES notation for 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate?
The canonical SMILES for 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate is CCCCCCCCCCCCCC(OS(C)(=O)=O)C1CC(CO)(CO)OC1=O.
What is the InChIKey of 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate?
The InChIKey is GQOCOFRKICORHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(28-29(2,25)26)18-15-21(16-22,17-23)27-20(18)24/h18-19,22-23H,3-17H2,1-2H3.
What are the key properties of 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate?
1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate has a molecular weight of 436.61 g/mol, XLogP of 3.32, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate is sourced from PubChem (CID 10694226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).