3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid

C10H12O6S — CID 43140684

IUPAC3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)CCO
InChIInChI=1S/C10H12O6S/c1-16-8-3-2-7(10(12)13)6-9(8)17(14,15)5-4-11/h2-3,6,11H,4-5H2,1H3,(H,12,13)
InChIKeyLXRHKYAFBWZFEL-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.16
Rot. Bonds5

About 3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid

3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid (PubChem CID 43140684) has the molecular formula C10H12O6S and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid
PubChem CID43140684
Molecular FormulaC10H12O6S
Molecular Weight260.27 g/mol
Exact Mass260.04
IUPAC Name3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)CCO
InChIInChI=1S/C10H12O6S/c1-16-8-3-2-7(10(12)13)6-9(8)17(14,15)5-4-11/h2-3,6,11H,4-5H2,1H3,(H,12,13)
InChIKeyLXRHKYAFBWZFEL-UHFFFAOYSA-N
XLogP0.16
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245
4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103034367
4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
CID 61485281
3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid
CID 62326438
3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
CID 43323257
4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid
CID 159004403
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858201
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid
CID 66091999

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid?
The IUPAC name of 3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid (CID 43140684) is 3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)CCO.
What is the InChIKey of 3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid?
The InChIKey is LXRHKYAFBWZFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S/c1-16-8-3-2-7(10(12)13)6-9(8)17(14,15)5-4-11/h2-3,6,11H,4-5H2,1H3,(H,12,13).
What are the key properties of 3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid?
3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid has a molecular weight of 260.27 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid is sourced from PubChem (CID 43140684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).