7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid

C12H11NO5S — CID 19736188

IUPAC7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid
SMILESCC(=O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1N
InChIInChI=1S/C12H11NO5S/c1-6(14)8-2-3-9-10(12(8)13)4-7(5-11(9)15)19(16,17)18/h2-5,15H,13H2,1H3,(H,16,17,18)
InChIKeyKIXKGQNGJKDYBT-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.58
Rot. Bonds2

About 7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid

7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 19736188) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is 7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID19736188
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid
SMILESCC(=O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1N
InChIInChI=1S/C12H11NO5S/c1-6(14)8-2-3-9-10(12(8)13)4-7(5-11(9)15)19(16,17)18/h2-5,15H,13H2,1H3,(H,16,17,18)
InChIKeyKIXKGQNGJKDYBT-UHFFFAOYSA-N
XLogP1.58
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.58
H-Bond Donors ≤ 53
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

1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
CID 141037759
CID 87126465
CID 87126465
6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57134662
1,4-dihydroxynaphthalene-2,7-disulfonic acid
CID 151440916
5-hydroxynaphthalene-1,7-disulfonic acid
CID 21259642
8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 139768544
2-amino-5-hydroxynaphthalene-1,7-disulfonic acid;fluoren-9-one
CID 175445137
8-[(2-amino-4-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57317566
5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid
CID 163816921
2-amino-3-sulfanyl-5-sulfobenzoic acid
CID 139919559
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
4,9-dihydroxyanthracene-2-sulfonic acid
CID 141399647

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid (CID 19736188) is 7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid is CC(=O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1N.
What is the InChIKey of 7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is KIXKGQNGJKDYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c1-6(14)8-2-3-9-10(12(8)13)4-7(5-11(9)15)19(16,17)18/h2-5,15H,13H2,1H3,(H,16,17,18).
What are the key properties of 7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid?
7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 281.29 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 19736188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).