3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid

C12H16O6S — CID 66756524

IUPAC3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid
SMILESCOCCOc1c(S(C)(=O)=O)ccc(C(=O)O)c1C
InChIInChI=1S/C12H16O6S/c1-8-9(12(13)14)4-5-10(19(3,15)16)11(8)18-7-6-17-2/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyBKHMEXCHWYEXRR-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.12
Rot. Bonds6

About 3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid

3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid (PubChem CID 66756524) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid
PubChem CID66756524
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid
SMILESCOCCOc1c(S(C)(=O)=O)ccc(C(=O)O)c1C
InChIInChI=1S/C12H16O6S/c1-8-9(12(13)14)4-5-10(19(3,15)16)11(8)18-7-6-17-2/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyBKHMEXCHWYEXRR-UHFFFAOYSA-N
XLogP1.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid?
The IUPAC name of 3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid (CID 66756524) is 3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid is COCCOc1c(S(C)(=O)=O)ccc(C(=O)O)c1C.
What is the InChIKey of 3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid?
The InChIKey is BKHMEXCHWYEXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-8-9(12(13)14)4-5-10(19(3,15)16)11(8)18-7-6-17-2/h4-5H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid?
3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid has a molecular weight of 288.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 66756524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).