5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid

C12H11NO8S2 — CID 163816921

IUPAC5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N)c(O)c12
InChIInChI=1S/C12H11NO8S2/c1-5(14)8-4-7(22(16,17)18)2-6-3-9(23(19,20)21)11(13)12(15)10(6)8/h2-4,15H,13H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyNSDCRYRULURSKL-UHFFFAOYSA-N
MW361.35 g/mol
LogP0.82
Rot. Bonds3

About 5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid

5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 163816921) has the molecular formula C12H11NO8S2 and a molecular weight of 361.35 g/mol. Its IUPAC name is 5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID163816921
Molecular FormulaC12H11NO8S2
Molecular Weight361.35 g/mol
Exact Mass360.99
IUPAC Name5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N)c(O)c12
InChIInChI=1S/C12H11NO8S2/c1-5(14)8-4-7(22(16,17)18)2-6-3-9(23(19,20)21)11(13)12(15)10(6)8/h2-4,15H,13H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyNSDCRYRULURSKL-UHFFFAOYSA-N
XLogP0.82
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 71374363
3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid
CID 175422950
2-amino-3-sulfanyl-5-sulfobenzoic acid
CID 139919559
2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
3,4,5-trimethylnaphthalene-2,7-disulfonic acid
CID 123315642
7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid
CID 19736188
4-amino-3-hydroxynaphthalene-2,7-disulfonic acid
CID 16177
7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid
CID 56973887
4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid
CID 22942497
Chromotropic acid sodium salt
CID 88518702
3-amino-6-chloro-4-hydroxynaphthalene-2,7-disulfonic acid
CID 143063605
3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 137175808

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid (CID 163816921) is 5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid is CC(=O)c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N)c(O)c12.
What is the InChIKey of 5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is NSDCRYRULURSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO8S2/c1-5(14)8-4-7(22(16,17)18)2-6-3-9(23(19,20)21)11(13)12(15)10(6)8/h2-4,15H,13H2,1H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid?
5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 361.35 g/mol, XLogP of 0.82, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 163816921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).