4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid

C11H14O6S — CID 54937511

IUPAC4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCS(C)(=O)=O
InChIInChI=1S/C11H14O6S/c1-16-9-4-3-8(11(12)13)7-10(9)17-5-6-18(2,14)15/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyGFMBCAWTTILFGR-UHFFFAOYSA-N
MW274.29 g/mol
LogP0.82
Rot. Bonds6

About 4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid

4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid (PubChem CID 54937511) has the molecular formula C11H14O6S and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
PubChem CID54937511
Molecular FormulaC11H14O6S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Name4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCS(C)(=O)=O
InChIInChI=1S/C11H14O6S/c1-16-9-4-3-8(11(12)13)7-10(9)17-5-6-18(2,14)15/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyGFMBCAWTTILFGR-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
CID 54914887
3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
CID 63928404
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
CID 63191504
4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid
CID 62326859
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid?
The IUPAC name of 4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid (CID 54937511) is 4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid?
The canonical SMILES for 4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid is COc1ccc(C(=O)O)cc1OCCS(C)(=O)=O.
What is the InChIKey of 4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid?
The InChIKey is GFMBCAWTTILFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6S/c1-16-9-4-3-8(11(12)13)7-10(9)17-5-6-18(2,14)15/h3-4,7H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid?
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid has a molecular weight of 274.29 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid is sourced from PubChem (CID 54937511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).