2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid

C12H16O7S — CID 18003795

IUPAC2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid
SMILESCOc1cc(OC)c(CS(=O)(=O)CC(=O)O)c(OC)c1
InChIInChI=1S/C12H16O7S/c1-17-8-4-10(18-2)9(11(5-8)19-3)6-20(15,16)7-12(13)14/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyCNRNOPCSRJYYQJ-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.71
Rot. Bonds7

About 2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid

2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid (PubChem CID 18003795) has the molecular formula C12H16O7S and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid
PubChem CID18003795
Molecular FormulaC12H16O7S
Molecular Weight304.32 g/mol
Exact Mass304.06
IUPAC Name2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid
SMILESCOc1cc(OC)c(CS(=O)(=O)CC(=O)O)c(OC)c1
InChIInChI=1S/C12H16O7S/c1-17-8-4-10(18-2)9(11(5-8)19-3)6-20(15,16)7-12(13)14/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyCNRNOPCSRJYYQJ-UHFFFAOYSA-N
XLogP0.71
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,4-dimethoxyphenyl)methylsulfonyl]acetic acid
CID 18003792
2-[(3,5-dimethoxyphenyl)methylsulfonyl]acetic acid
CID 18003765
2-(2-ethyl-3,5-dimethoxyphenyl)acetic acid
CID 117321866
2-[(2,4-dimethoxyphenyl)sulfamoyl]acetic acid
CID 28774020
4-(2,4-dimethoxy-6-sulfophenyl)butanoic acid
CID 141206938
(2,4,6-trimethoxyphenyl)methyl methanesulfonate
CID 102620850
(benzyl-hydroxy-oxo-λ6-sulfanylidene)-[(2,4,6-trimethoxyphenyl)methyl]sulfanium
CID 172853651
methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739
3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
CID 174778343
2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 116932024
(2-hydroxy-4,6-dimethoxyphenyl)methylcarbamic acid
CID 172824668
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
CID 82180471

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid (CID 18003795) is 2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid is COc1cc(OC)c(CS(=O)(=O)CC(=O)O)c(OC)c1.
What is the InChIKey of 2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid?
The InChIKey is CNRNOPCSRJYYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7S/c1-17-8-4-10(18-2)9(11(5-8)19-3)6-20(15,16)7-12(13)14/h4-5H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid?
2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid has a molecular weight of 304.32 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trimethoxyphenyl)methylsulfonyl]acetic acid is sourced from PubChem (CID 18003795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).