3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid

C10H9NO6S — CID 175412507

IUPAC3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)c(O)c2cccc(O)c2c1O
InChIInChI=1S/C10H9NO6S/c11-7-9(14)6-4(2-1-3-5(6)12)8(13)10(7)18(15,16)17/h1-3,12-14H,11H2,(H,15,16,17)
InChIKeyHFCAJDKJFWEVLX-UHFFFAOYSA-N
MW271.25 g/mol
LogP0.79
Rot. Bonds1

About 3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid

3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid (PubChem CID 175412507) has the molecular formula C10H9NO6S and a molecular weight of 271.25 g/mol. Its IUPAC name is 3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid
PubChem CID175412507
Molecular FormulaC10H9NO6S
Molecular Weight271.25 g/mol
Exact Mass271.02
IUPAC Name3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)c(O)c2cccc(O)c2c1O
InChIInChI=1S/C10H9NO6S/c11-7-9(14)6-4(2-1-3-5(6)12)8(13)10(7)18(15,16)17/h1-3,12-14H,11H2,(H,15,16,17)
InChIKeyHFCAJDKJFWEVLX-UHFFFAOYSA-N
XLogP0.79
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,7-Naphthalenedisulfonic acid, 3-amino-4,5-dihydroxy-
CID 454184
3-amino-4-hydroxy-naphthalene-2,7-disulfonic Acid
CID 3010336
Sodium 6-amino-4,5-dihydroxy-7-sulfonaphthalene-2-sulfonate
CID 54586954
2,7-Naphthalenedisulfonic acid, 3-amino-4-hydroxy-
CID 3010337
Aminonaphtholsulfosaure
CID 13585349
3-Aminonaphtholmonosulfonsaure
CID 17851183
3,6-Diamino-4-hydroxynaphthalene-2-sulfonic acid
CID 22003068
3,7-Diamino-4-hydroxynaphthalene-2-sulfonicacid
CID 82254443
3,6-Diamino-4-hydroxynaphthalene-2,7-disulfonic acid
CID 89311427
3-Diazenyl-4-hydroxynaphthalene-2-sulfonic acid
CID 137092011
3,5-Diamino-4-hydroxynaphthalene-2-sulfonic acid
CID 129853621
Sodium 3-amino-4-hydroxynaphthalene-2,7-di sulfonate
CID 162368683

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid (CID 175412507) is 3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid is Nc1c(S(=O)(=O)O)c(O)c2cccc(O)c2c1O.
What is the InChIKey of 3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid?
The InChIKey is HFCAJDKJFWEVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6S/c11-7-9(14)6-4(2-1-3-5(6)12)8(13)10(7)18(15,16)17/h1-3,12-14H,11H2,(H,15,16,17).
What are the key properties of 3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid?
3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid has a molecular weight of 271.25 g/mol, XLogP of 0.79, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 175412507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).