[5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate

C13H18O5S — CID 13439970

IUPAC[5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(CO)O2)cc1
InChIInChI=1S/C13H18O5S/c1-10-2-6-13(7-3-10)19(15,16)17-9-12-5-4-11(8-14)18-12/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3
InChIKeyCZFGHTMIHQCULA-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.24
Rot. Bonds5

About [5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate

[5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 13439970) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is [5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID13439970
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name[5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(CO)O2)cc1
InChIInChI=1S/C13H18O5S/c1-10-2-6-13(7-3-10)19(15,16)17-9-12-5-4-11(8-14)18-12/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3
InChIKeyCZFGHTMIHQCULA-UHFFFAOYSA-N
XLogP1.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 13439970) is [5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCC(CO)O2)cc1.
What is the InChIKey of [5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CZFGHTMIHQCULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-10-2-6-13(7-3-10)19(15,16)17-9-12-5-4-11(8-14)18-12/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3.
What are the key properties of [5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
[5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13439970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).