[4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate

C18H20O7S — CID 53328323

IUPAC[4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate
SMILESCCc1ccc(C2OOC(c3ccc(COS(C)(=O)=O)cc3)OO2)cc1
InChIInChI=1S/C18H20O7S/c1-3-13-4-8-15(9-5-13)17-22-24-18(25-23-17)16-10-6-14(7-11-16)12-21-26(2,19)20/h4-11,17-18H,3,12H2,1-2H3
InChIKeyURIKBTOPBYYUQM-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.33
Rot. Bonds6

About [4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate

[4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate (PubChem CID 53328323) has the molecular formula C18H20O7S and a molecular weight of 380.42 g/mol. Its IUPAC name is [4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate
PubChem CID53328323
Molecular FormulaC18H20O7S
Molecular Weight380.42 g/mol
Exact Mass380.09
IUPAC Name[4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate
SMILESCCc1ccc(C2OOC(c3ccc(COS(C)(=O)=O)cc3)OO2)cc1
InChIInChI=1S/C18H20O7S/c1-3-13-4-8-15(9-5-13)17-22-24-18(25-23-17)16-10-6-14(7-11-16)12-21-26(2,19)20/h4-11,17-18H,3,12H2,1-2H3
InChIKeyURIKBTOPBYYUQM-UHFFFAOYSA-N
XLogP3.33
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate?
The IUPAC name of [4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate (CID 53328323) is [4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate?
The canonical SMILES for [4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate is CCc1ccc(C2OOC(c3ccc(COS(C)(=O)=O)cc3)OO2)cc1.
What is the InChIKey of [4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate?
The InChIKey is URIKBTOPBYYUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7S/c1-3-13-4-8-15(9-5-13)17-22-24-18(25-23-17)16-10-6-14(7-11-16)12-21-26(2,19)20/h4-11,17-18H,3,12H2,1-2H3.
What are the key properties of [4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate?
[4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate has a molecular weight of 380.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 53328323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).