2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid

C11H14O6S — CID 18003765

IUPAC2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid
SMILESCOc1cc(CS(=O)(=O)CC(=O)O)cc(OC)c1
InChIInChI=1S/C11H14O6S/c1-16-9-3-8(4-10(5-9)17-2)6-18(14,15)7-11(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKeyIGLREYWKSDXWCK-UHFFFAOYSA-N
MW274.29 g/mol
LogP0.70
Rot. Bonds6

About 2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid

2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid (PubChem CID 18003765) has the molecular formula C11H14O6S and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid
PubChem CID18003765
Molecular FormulaC11H14O6S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Name2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid
SMILESCOc1cc(CS(=O)(=O)CC(=O)O)cc(OC)c1
InChIInChI=1S/C11H14O6S/c1-16-9-3-8(4-10(5-9)17-2)6-18(14,15)7-11(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKeyIGLREYWKSDXWCK-UHFFFAOYSA-N
XLogP0.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid
CID 18003795
methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate
CID 81154697
2-[(2,4-dimethoxyphenyl)methylsulfonyl]acetic acid
CID 18003792
2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid
CID 46705823
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
CID 82180471
2-[(4-aminophenyl)methylsulfonyl]acetic acid
CID 82177716
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
8-(3,5-dimethoxyphenyl)octanoic acid
CID 14427818
2-[(3-methoxyphenyl)methylsulfamoyl]acetic acid
CID 43361997
3-(3,5-dimethoxyphenyl)prop-1-en-2-ol;ethane
CID 144585769
3-(benzenesulfonylmethyl)-5-methoxyaniline
CID 81155112

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid (CID 18003765) is 2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid is COc1cc(CS(=O)(=O)CC(=O)O)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid?
The InChIKey is IGLREYWKSDXWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6S/c1-16-9-3-8(4-10(5-9)17-2)6-18(14,15)7-11(12)13/h3-5H,6-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid?
2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid has a molecular weight of 274.29 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid is sourced from PubChem (CID 18003765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).