2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid

C11H14O6S — CID 23503119

IUPAC2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
SMILESCOCCOc1ccc(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C11H14O6S/c1-16-5-6-17-10-4-3-8(18(2,14)15)7-9(10)11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyLCIGSPPFLFRACB-UHFFFAOYSA-N
MW274.29 g/mol
LogP0.81
Rot. Bonds6

About 2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid

2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid (PubChem CID 23503119) has the molecular formula C11H14O6S and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
PubChem CID23503119
Molecular FormulaC11H14O6S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Name2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
SMILESCOCCOc1ccc(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C11H14O6S/c1-16-5-6-17-10-4-3-8(18(2,14)15)7-9(10)11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyLCIGSPPFLFRACB-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
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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Related Compounds

5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 69343735
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190979
2-(4-bromobutoxy)-5-sulfobenzoic acid
CID 139648923
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
2-butoxy-5-methylsulfonylbenzenecarbothioamide
CID 23503178
2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
CID 43342335
5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
CID 61209613
1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 69292739

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid?
The IUPAC name of 2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid (CID 23503119) is 2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid is COCCOc1ccc(S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid?
The InChIKey is LCIGSPPFLFRACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6S/c1-16-5-6-17-10-4-3-8(18(2,14)15)7-9(10)11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid?
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid has a molecular weight of 274.29 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 23503119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).