[2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate

C13H16O7S — CID 137358044

IUPAC[2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate
SMILESCC(=O)OCc1ccc(OS(C)(=O)=O)cc1COC(C)=O
InChIInChI=1S/C13H16O7S/c1-9(14)18-7-11-4-5-13(20-21(3,16)17)6-12(11)8-19-10(2)15/h4-6H,7-8H2,1-3H3
InChIKeyVRMNSWQPULRAKT-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.15
Rot. Bonds6

About [2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate

[2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate (PubChem CID 137358044) has the molecular formula C13H16O7S and a molecular weight of 316.33 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate
PubChem CID137358044
Molecular FormulaC13H16O7S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Name[2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate
SMILESCC(=O)OCc1ccc(OS(C)(=O)=O)cc1COC(C)=O
InChIInChI=1S/C13H16O7S/c1-9(14)18-7-11-4-5-13(20-21(3,16)17)6-12(11)8-19-10(2)15/h4-6H,7-8H2,1-3H3
InChIKeyVRMNSWQPULRAKT-UHFFFAOYSA-N
XLogP1.15
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
(2-(18F)fluoro-5-methoxyphenyl)methyl acetate
CID 156599512
(3-carbamoyl-4-chlorophenyl) methanesulfonate
CID 57422903
(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143
(4-hydroxyphenyl) methanesulfonate
CID 572998
[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
CID 2748014
[3-(acetyloxymethyl)-5-methoxy-2-methylphenyl]methyl acetate
CID 3609489
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
(4-iodo-3-methylphenyl) methanesulfonate
CID 10470738
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
2-(acetyloxymethyl)benzenesulfonic acid
CID 154193734
ethyl 4-methylsulfonyloxybenzoate
CID 87275831

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate (CID 137358044) is [2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate is CC(=O)OCc1ccc(OS(C)(=O)=O)cc1COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate?
The InChIKey is VRMNSWQPULRAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7S/c1-9(14)18-7-11-4-5-13(20-21(3,16)17)6-12(11)8-19-10(2)15/h4-6H,7-8H2,1-3H3.
What are the key properties of [2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate?
[2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate has a molecular weight of 316.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate is sourced from PubChem (CID 137358044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).