7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid

C12H13NO5S2 — CID 88611187

IUPAC7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid
SMILESCCS(=O)(=O)c1c(N)ccc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C12H13NO5S2/c1-2-19(14,15)12-9(13)7-6-8-4-3-5-10(11(8)12)20(16,17)18/h3-7H,2,13H2,1H3,(H,16,17,18)
InChIKeyZEBJNMCZIQCNRR-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.46
Rot. Bonds3

About 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid

7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid (PubChem CID 88611187) has the molecular formula C12H13NO5S2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid
PubChem CID88611187
Molecular FormulaC12H13NO5S2
Molecular Weight315.37 g/mol
Exact Mass315.02
IUPAC Name7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid
SMILESCCS(=O)(=O)c1c(N)ccc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C12H13NO5S2/c1-2-19(14,15)12-9(13)7-6-8-4-3-5-10(11(8)12)20(16,17)18/h3-7H,2,13H2,1H3,(H,16,17,18)
InChIKeyZEBJNMCZIQCNRR-UHFFFAOYSA-N
XLogP1.46
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid
CID 88611186
2-aminonaphthalene-1,8-disulfonic acid
CID 101310221
7,8-diaminonaphthalene-1-sulfonic acid
CID 82254374
8-ethylnaphthalene-1-sulfonic acid
CID 101314983
8-aminonaphthalene-1,6,7-trisulfonic acid
CID 101310263
methanamine;naphthalene-1-sulfonic acid
CID 174421353
sodium 4-aminonaphthalene-1,5-disulfonic acid
CID 126465863
2-methylaniline;naphthalene-1-sulfonic acid
CID 87775732
6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 59012389
3-amino-2-propan-2-ylbenzenesulfonic acid
CID 126686615
2-amino-5-ethylnaphthalene-1-sulfonic acid
CID 18729050
8-hydroxy-7-nitrosonaphthalene-1-sulfonic acid
CID 23422680

Frequently Asked Questions

What is the IUPAC name of 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid?
The IUPAC name of 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid (CID 88611187) is 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid?
The canonical SMILES for 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid is CCS(=O)(=O)c1c(N)ccc2cccc(S(=O)(=O)O)c12.
What is the InChIKey of 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid?
The InChIKey is ZEBJNMCZIQCNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S2/c1-2-19(14,15)12-9(13)7-6-8-4-3-5-10(11(8)12)20(16,17)18/h3-7H,2,13H2,1H3,(H,16,17,18).
What are the key properties of 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid?
7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid has a molecular weight of 315.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 88611187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).