3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid

C11H14O5S — CID 43140809

IUPAC3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
SMILESCOCCS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C11H14O5S/c1-8-3-4-9(11(12)13)7-10(8)17(14,15)6-5-16-2/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyRDZKLROEBVXZNM-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.11
Rot. Bonds5

About 3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid

3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid (PubChem CID 43140809) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
PubChem CID43140809
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
SMILESCOCCS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C11H14O5S/c1-8-3-4-9(11(12)13)7-10(8)17(14,15)6-5-16-2/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyRDZKLROEBVXZNM-UHFFFAOYSA-N
XLogP1.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid
CID 61490697
4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484599
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene
CID 176665808
4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103180851
3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
CID 43140792
3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid
CID 60873963
4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
CID 61485281
3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 106155850
3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid
CID 43140684
4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
CID 43323466
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid?
The IUPAC name of 3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid (CID 43140809) is 3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid is COCCS(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid?
The InChIKey is RDZKLROEBVXZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-8-3-4-9(11(12)13)7-10(8)17(14,15)6-5-16-2/h3-4,7H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid?
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid has a molecular weight of 258.29 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid is sourced from PubChem (CID 43140809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).