1-(2,5-dimethoxyphenyl)ethyl methanesulfonate

C11H16O5S — CID 102620734

IUPAC1-(2,5-dimethoxyphenyl)ethyl methanesulfonate
SMILESCOc1ccc(OC)c(C(C)OS(C)(=O)=O)c1
InChIInChI=1S/C11H16O5S/c1-8(16-17(4,12)13)10-7-9(14-2)5-6-11(10)15-3/h5-8H,1-4H3
InChIKeyXWRLSHWAGWKYIO-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.74
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)ethyl methanesulfonate

1-(2,5-dimethoxyphenyl)ethyl methanesulfonate (PubChem CID 102620734) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)ethyl methanesulfonate
PubChem CID102620734
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name1-(2,5-dimethoxyphenyl)ethyl methanesulfonate
SMILESCOc1ccc(OC)c(C(C)OS(C)(=O)=O)c1
InChIInChI=1S/C11H16O5S/c1-8(16-17(4,12)13)10-7-9(14-2)5-6-11(10)15-3/h5-8H,1-4H3
InChIKeyXWRLSHWAGWKYIO-UHFFFAOYSA-N
XLogP1.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
CID 51389866
2-(2,5-dimethoxyphenyl)propanal
CID 596766
2-[1-(2,5-dimethoxyphenyl)ethoxy]acetic acid
CID 112514494
2-(1-isocyanoethyl)-1,4-dimethoxybenzene
CID 4538904
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 133219385
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
(1S)-1-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 40516621
2-(1-bromo-2-methylbutyl)-1,4-dimethoxybenzene
CID 61084489
N-[1-(2,5-dimethoxyphenyl)ethyl]-1-ethylsulfonylpropan-2-amine
CID 115889887
1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
CID 99616093
1-(2,5-dimethoxyphenyl)-2,2,2-trifluoroethanesulfonamide
CID 114827630

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)ethyl methanesulfonate?
The IUPAC name of 1-(2,5-dimethoxyphenyl)ethyl methanesulfonate (CID 102620734) is 1-(2,5-dimethoxyphenyl)ethyl methanesulfonate.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)ethyl methanesulfonate?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)ethyl methanesulfonate is COc1ccc(OC)c(C(C)OS(C)(=O)=O)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)ethyl methanesulfonate?
The InChIKey is XWRLSHWAGWKYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-8(16-17(4,12)13)10-7-9(14-2)5-6-11(10)15-3/h5-8H,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)ethyl methanesulfonate?
1-(2,5-dimethoxyphenyl)ethyl methanesulfonate has a molecular weight of 260.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)ethyl methanesulfonate is sourced from PubChem (CID 102620734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).