2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid

C11H17NO4S — CID 87290604

IUPAC2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(OCCN(C)C)c1
InChIInChI=1S/C11H17NO4S/c1-9-4-5-11(17(13,14)15)10(8-9)16-7-6-12(2)3/h4-5,8H,6-7H2,1-3H3,(H,13,14,15)
InChIKeyNDGYEJLAJSLAFI-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.18
Rot. Bonds5

About 2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid

2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid (PubChem CID 87290604) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid
PubChem CID87290604
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(OCCN(C)C)c1
InChIInChI=1S/C11H17NO4S/c1-9-4-5-11(17(13,14)15)10(8-9)16-7-6-12(2)3/h4-5,8H,6-7H2,1-3H3,(H,13,14,15)
InChIKeyNDGYEJLAJSLAFI-UHFFFAOYSA-N
XLogP1.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2936004
2-ethoxy-N,N,4-trimethylbenzenesulfonamide
CID 91758576
2-acetyloxy-4-methylbenzenesulfonic acid
CID 19387707
2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2934581
2-amino-N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]acetamide
CID 119889464
2,4-dibutoxybenzenesulfonic acid
CID 23120668
5-methyl-2-(sulfomethoxy)benzenesulfonic acid
CID 54133458
(1S)-1-[2-[2-(dimethylamino)ethoxy]-5-methylphenyl]ethanamine
CID 78936500
4-methyl-2-pentoxybenzenesulfonamide
CID 50876723
2-[2-(dimethylamino)ethoxy]-5-(4-methylphenyl)benzaldehyde
CID 87737379
2-[2-(dimethylamino)ethoxy]-4-methyl-N-[(4-methylsulfinylphenyl)methyl]aniline
CID 71913381
5-amino-N-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-2-methylbenzamide
CID 120647067

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid (CID 87290604) is 2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(OCCN(C)C)c1.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid?
The InChIKey is NDGYEJLAJSLAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-9-4-5-11(17(13,14)15)10(8-9)16-7-6-12(2)3/h4-5,8H,6-7H2,1-3H3,(H,13,14,15).
What are the key properties of 2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid?
2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid has a molecular weight of 259.33 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87290604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).