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

C12H15NO9S3 — CID 88611186

IUPAC7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid
SMILESCCS(=O)(=O)c1c(N)ccc2cccc(S(=O)(=O)O)c12.O=S(=O)(O)O
InChIInChI=1S/C12H13NO5S2.H2O4S/c1-2-19(14,15)12-9(13)7-6-8-4-3-5-10(11(8)12)20(16,17)18;1-5(2,3)4/h3-7H,2,13H2,1H3,(H,16,17,18);(H2,1,2,3,4)
InChIKeyVYCMJRAAVLPUBE-UHFFFAOYSA-N
MW413.45 g/mol
LogP0.81
Rot. Bonds3

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

7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid (PubChem CID 88611186) has the molecular formula C12H15NO9S3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid.

Molecular Properties

Compound Name7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid
PubChem CID88611186
Molecular FormulaC12H15NO9S3
Molecular Weight413.45 g/mol
Exact Mass412.99
IUPAC Name7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid
SMILESCCS(=O)(=O)c1c(N)ccc2cccc(S(=O)(=O)O)c12.O=S(=O)(O)O
InChIInChI=1S/C12H13NO5S2.H2O4S/c1-2-19(14,15)12-9(13)7-6-8-4-3-5-10(11(8)12)20(16,17)18;1-5(2,3)4/h3-7H,2,13H2,1H3,(H,16,17,18);(H2,1,2,3,4)
InChIKeyVYCMJRAAVLPUBE-UHFFFAOYSA-N
XLogP0.81
TPSA189.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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
CID 88611187
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;sulfuric acid?
The IUPAC name of 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid (CID 88611186) is 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid.
What is the SMILES notation for 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid?
The canonical SMILES for 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid is CCS(=O)(=O)c1c(N)ccc2cccc(S(=O)(=O)O)c12.O=S(=O)(O)O.
What is the InChIKey of 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid?
The InChIKey is VYCMJRAAVLPUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S2.H2O4S/c1-2-19(14,15)12-9(13)7-6-8-4-3-5-10(11(8)12)20(16,17)18;1-5(2,3)4/h3-7H,2,13H2,1H3,(H,16,17,18);(H2,1,2,3,4).
What are the key properties of 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid?
7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid has a molecular weight of 413.45 g/mol, XLogP of 0.81, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid is sourced from PubChem (CID 88611186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).