[5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate

C27H30O7S — CID 118108874

IUPAC[5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC(COCc1ccccc1)C(OCc1ccccc1)C(C=O)OCc1ccccc1
InChIInChI=1S/C27H30O7S/c1-35(29,30)34-26(21-31-18-22-11-5-2-6-12-22)27(33-20-24-15-9-4-10-16-24)25(17-28)32-19-23-13-7-3-8-14-23/h2-17,25-27H,18-21H2,1H3
InChIKeyUAFRRAZKMJHVQZ-UHFFFAOYSA-N
MW498.60 g/mol
LogP3.92
Rot. Bonds15

About [5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate

[5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (PubChem CID 118108874) has the molecular formula C27H30O7S and a molecular weight of 498.60 g/mol. Its IUPAC name is [5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
PubChem CID118108874
Molecular FormulaC27H30O7S
Molecular Weight498.60 g/mol
Exact Mass498.17
IUPAC Name[5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC(COCc1ccccc1)C(OCc1ccccc1)C(C=O)OCc1ccccc1
InChIInChI=1S/C27H30O7S/c1-35(29,30)34-26(21-31-18-22-11-5-2-6-12-22)27(33-20-24-15-9-4-10-16-24)25(17-28)32-19-23-13-7-3-8-14-23/h2-17,25-27H,18-21H2,1H3
InChIKeyUAFRRAZKMJHVQZ-UHFFFAOYSA-N
XLogP3.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The IUPAC name of [5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (CID 118108874) is [5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.
What is the SMILES notation for [5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The canonical SMILES for [5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is CS(=O)(=O)OC(COCc1ccccc1)C(OCc1ccccc1)C(C=O)OCc1ccccc1.
What is the InChIKey of [5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The InChIKey is UAFRRAZKMJHVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O7S/c1-35(29,30)34-26(21-31-18-22-11-5-2-6-12-22)27(33-20-24-15-9-4-10-16-24)25(17-28)32-19-23-13-7-3-8-14-23/h2-17,25-27H,18-21H2,1H3.
What are the key properties of [5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
[5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate has a molecular weight of 498.60 g/mol, XLogP of 3.92, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is sourced from PubChem (CID 118108874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).