[2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate

C12H16O6S — CID 87402975

IUPAC[2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate
SMILESCOCc1cc(C(=O)COS(C)(=O)=O)ccc1OC
InChIInChI=1S/C12H16O6S/c1-16-7-10-6-9(4-5-12(10)17-2)11(13)8-18-19(3,14)15/h4-6H,7-8H2,1-3H3
InChIKeyYZJMNWOCSDSGLX-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.00
Rot. Bonds7

About [2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate

[2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate (PubChem CID 87402975) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is [2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate.

Molecular Properties

Compound Name[2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate
PubChem CID87402975
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name[2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate
SMILESCOCc1cc(C(=O)COS(C)(=O)=O)ccc1OC
InChIInChI=1S/C12H16O6S/c1-16-7-10-6-9(4-5-12(10)17-2)11(13)8-18-19(3,14)15/h4-6H,7-8H2,1-3H3
InChIKeyYZJMNWOCSDSGLX-UHFFFAOYSA-N
XLogP1.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-(4-methoxy-3-methylsulfonylphenyl)ethanone
CID 66871472
(2,5-dimethoxyphenyl)methyl methanesulfonate;ethane
CID 90981417
2-[2-(3-ethyl-4-methoxyphenyl)-2-oxoethoxy]acetic acid
CID 71264426
N-butan-2-yl-4-methoxy-3-(methoxymethyl)benzamide
CID 133179091
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate
CID 95452456
N-[1-(4-chlorophenyl)ethyl]-4-methoxy-3-(methoxymethyl)benzamide
CID 133179095
2-[2,5-dimethoxy-4-(methoxymethyl)phenyl]acetic acid
CID 117353062
(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
CID 8955135
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619126
[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate
CID 118484664

Frequently Asked Questions

What is the IUPAC name of [2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate?
The IUPAC name of [2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate (CID 87402975) is [2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate.
What is the SMILES notation for [2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate?
The canonical SMILES for [2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate is COCc1cc(C(=O)COS(C)(=O)=O)ccc1OC.
What is the InChIKey of [2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate?
The InChIKey is YZJMNWOCSDSGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-16-7-10-6-9(4-5-12(10)17-2)11(13)8-18-19(3,14)15/h4-6H,7-8H2,1-3H3.
What are the key properties of [2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate?
[2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate has a molecular weight of 288.32 g/mol, XLogP of 1.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-methoxy-3-(methoxymethyl)phenyl]-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 87402975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).