7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid

C13H13NO5S — CID 54489809

IUPAC7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid
SMILESCC(=O)N(C)c1ccc2ccc(S(=O)(=O)O)cc2c1O
InChIInChI=1S/C13H13NO5S/c1-8(15)14(2)12-6-4-9-3-5-10(20(17,18)19)7-11(9)13(12)16/h3-7,16H,1-2H3,(H,17,18,19)
InChIKeyXUXPFNQNYNSHER-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.77
Rot. Bonds2

About 7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid

7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid (PubChem CID 54489809) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid
PubChem CID54489809
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid
SMILESCC(=O)N(C)c1ccc2ccc(S(=O)(=O)O)cc2c1O
InChIInChI=1S/C13H13NO5S/c1-8(15)14(2)12-6-4-9-3-5-10(20(17,18)19)7-11(9)13(12)16/h3-7,16H,1-2H3,(H,17,18,19)
InChIKeyXUXPFNQNYNSHER-UHFFFAOYSA-N
XLogP1.77
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid (CID 54489809) is 7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid is CC(=O)N(C)c1ccc2ccc(S(=O)(=O)O)cc2c1O.
What is the InChIKey of 7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is XUXPFNQNYNSHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-8(15)14(2)12-6-4-9-3-5-10(20(17,18)19)7-11(9)13(12)16/h3-7,16H,1-2H3,(H,17,18,19).
What are the key properties of 7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid?
7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 295.32 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[acetyl(methyl)amino]-8-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 54489809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).