2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid

C11H14O5S — CID 175937072

IUPAC2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid
SMILESCOCCc1c(C(=O)O)cccc1S(C)(=O)=O
InChIInChI=1S/C11H14O5S/c1-16-7-6-8-9(11(12)13)4-3-5-10(8)17(2,14)15/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKeyNKJYEVHVXRGTPQ-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.98
Rot. Bonds5

About 2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid

2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid (PubChem CID 175937072) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid
PubChem CID175937072
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid
SMILESCOCCc1c(C(=O)O)cccc1S(C)(=O)=O
InChIInChI=1S/C11H14O5S/c1-16-7-6-8-9(11(12)13)4-3-5-10(8)17(2,14)15/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKeyNKJYEVHVXRGTPQ-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid
CID 107112661
3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid
CID 103338546
1-methoxypropane;phthalic acid
CID 174535712
2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 61486233
2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 55140299
2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 82949234
2,3-bis(2-methoxyethyl)benzamide
CID 140931342
3-ethyl-2-(methoxymethyl)benzoic acid
CID 177243799
3-methoxy-2-(methoxymethyl)benzoic acid
CID 59838599
2-methoxyethyl 2-chlorosulfonylbenzoate
CID 11572692
3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid
CID 117367420

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid?
The IUPAC name of 2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid (CID 175937072) is 2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid?
The canonical SMILES for 2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid is COCCc1c(C(=O)O)cccc1S(C)(=O)=O.
What is the InChIKey of 2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid?
The InChIKey is NKJYEVHVXRGTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-16-7-6-8-9(11(12)13)4-3-5-10(8)17(2,14)15/h3-5H,6-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid?
2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid has a molecular weight of 258.29 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 175937072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).