1-(4-amino-3-methylphenoxy)ethanesulfonic acid

C9H13NO4S — CID 174979279

IUPAC1-(4-amino-3-methylphenoxy)ethanesulfonic acid
SMILESCc1cc(OC(C)S(=O)(=O)O)ccc1N
InChIInChI=1S/C9H13NO4S/c1-6-5-8(3-4-9(6)10)14-7(2)15(11,12)13/h3-5,7H,10H2,1-2H3,(H,11,12,13)
InChIKeyOIUQMNSAHJAKFT-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.19
Rot. Bonds3

About 1-(4-amino-3-methylphenoxy)ethanesulfonic acid

1-(4-amino-3-methylphenoxy)ethanesulfonic acid (PubChem CID 174979279) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1-(4-amino-3-methylphenoxy)ethanesulfonic acid
PubChem CID174979279
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name1-(4-amino-3-methylphenoxy)ethanesulfonic acid
SMILESCc1cc(OC(C)S(=O)(=O)O)ccc1N
InChIInChI=1S/C9H13NO4S/c1-6-5-8(3-4-9(6)10)14-7(2)15(11,12)13/h3-5,7H,10H2,1-2H3,(H,11,12,13)
InChIKeyOIUQMNSAHJAKFT-UHFFFAOYSA-N
XLogP1.19
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-pentan-2-yloxyaniline
CID 102980398
2-methyl-4-[(1S)-1-phenylethoxy]aniline
CID 51684094
2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721630
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868
4-(1-ethoxypropan-2-yloxy)-2-methylaniline
CID 103486534
2,4-dimethylaniline;sulfuric acid;hydrate
CID 131846787
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
1-(4-amino-3-methylphenoxy)propan-2-ol;hydrochloride
CID 155822229
4-(4-amino-3-methylphenoxy)benzamide
CID 43381706
(3-methyl-4-propan-2-ylphenyl) N-aminocarbamate
CID 112709148
(4-amino-3-methylphenyl) butanoate
CID 70345434
1-(4-amino-3-methylphenyl)-2-methylsulfonylpropan-1-one
CID 104522550

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenoxy)ethanesulfonic acid?
The IUPAC name of 1-(4-amino-3-methylphenoxy)ethanesulfonic acid (CID 174979279) is 1-(4-amino-3-methylphenoxy)ethanesulfonic acid.
What is the SMILES notation for 1-(4-amino-3-methylphenoxy)ethanesulfonic acid?
The canonical SMILES for 1-(4-amino-3-methylphenoxy)ethanesulfonic acid is Cc1cc(OC(C)S(=O)(=O)O)ccc1N.
What is the InChIKey of 1-(4-amino-3-methylphenoxy)ethanesulfonic acid?
The InChIKey is OIUQMNSAHJAKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-6-5-8(3-4-9(6)10)14-7(2)15(11,12)13/h3-5,7H,10H2,1-2H3,(H,11,12,13).
What are the key properties of 1-(4-amino-3-methylphenoxy)ethanesulfonic acid?
1-(4-amino-3-methylphenoxy)ethanesulfonic acid has a molecular weight of 231.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylphenoxy)ethanesulfonic acid is sourced from PubChem (CID 174979279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).