4-ethoxyaniline;2-oxoindole-5-sulfonic acid

C16H16N2O5S — CID 121292563

IUPAC4-ethoxyaniline;2-oxoindole-5-sulfonic acid
SMILESCCOc1ccc(N)cc1.O=C1C=c2cc(S(=O)(=O)O)ccc2=N1
InChIInChI=1S/C8H5NO4S.C8H11NO/c10-8-4-5-3-6(14(11,12)13)1-2-7(5)9-8;1-2-10-8-5-3-7(9)4-6-8/h1-4H,(H,11,12,13);3-6H,2,9H2,1H3
InChIKeyVWBVVUQZMJYYSY-UHFFFAOYSA-N
MW348.38 g/mol
LogP0.54
Rot. Bonds3

About 4-ethoxyaniline;2-oxoindole-5-sulfonic acid

4-ethoxyaniline;2-oxoindole-5-sulfonic acid (PubChem CID 121292563) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-ethoxyaniline;2-oxoindole-5-sulfonic acid.

Molecular Properties

Compound Name4-ethoxyaniline;2-oxoindole-5-sulfonic acid
PubChem CID121292563
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name4-ethoxyaniline;2-oxoindole-5-sulfonic acid
SMILESCCOc1ccc(N)cc1.O=C1C=c2cc(S(=O)(=O)O)ccc2=N1
InChIInChI=1S/C8H5NO4S.C8H11NO/c10-8-4-5-3-6(14(11,12)13)1-2-7(5)9-8;1-2-10-8-5-3-7(9)4-6-8/h1-4H,(H,11,12,13);3-6H,2,9H2,1H3
InChIKeyVWBVVUQZMJYYSY-UHFFFAOYSA-N
XLogP0.54
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-ethoxyindol-2-one
CID 23212399
4-ethoxybenzenesulfonic acid
CID 7013020
4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611
5-(4-ethoxyphenyl)sulfonylpyrimidin-2-amine
CID 95483159
N-[(4-aminophenyl)methyl]-4-ethoxybenzenesulfonamide
CID 39439996
(4-ethoxyphenyl)sulfonylformamide
CID 117038031
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
4-aminobenzenesulfonic acid;copper
CID 174792931
4-ethoxyaniline;2-ethylphenol
CID 174728070
4-[2-(2-ethoxyethoxy)ethoxy]benzenesulfonic acid
CID 20595012
4-[(4-aminophenyl)-(4-ethoxyphenyl)methyl]aniline
CID 59136500
4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
CID 174921515

Frequently Asked Questions

What is the IUPAC name of 4-ethoxyaniline;2-oxoindole-5-sulfonic acid?
The IUPAC name of 4-ethoxyaniline;2-oxoindole-5-sulfonic acid (CID 121292563) is 4-ethoxyaniline;2-oxoindole-5-sulfonic acid.
What is the SMILES notation for 4-ethoxyaniline;2-oxoindole-5-sulfonic acid?
The canonical SMILES for 4-ethoxyaniline;2-oxoindole-5-sulfonic acid is CCOc1ccc(N)cc1.O=C1C=c2cc(S(=O)(=O)O)ccc2=N1.
What is the InChIKey of 4-ethoxyaniline;2-oxoindole-5-sulfonic acid?
The InChIKey is VWBVVUQZMJYYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO4S.C8H11NO/c10-8-4-5-3-6(14(11,12)13)1-2-7(5)9-8;1-2-10-8-5-3-7(9)4-6-8/h1-4H,(H,11,12,13);3-6H,2,9H2,1H3.
What are the key properties of 4-ethoxyaniline;2-oxoindole-5-sulfonic acid?
4-ethoxyaniline;2-oxoindole-5-sulfonic acid has a molecular weight of 348.38 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxyaniline;2-oxoindole-5-sulfonic acid is sourced from PubChem (CID 121292563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).