4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid

C12H13NO5S — CID 88791911

IUPAC4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
SMILESCC(O)Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
InChIInChI=1S/C12H13NO5S/c1-7(14)13-9-3-2-8-4-10(19(16,17)18)6-12(15)11(8)5-9/h2-7,13-15H,1H3,(H,16,17,18)
InChIKeyKQPZGZPUBFGNPJ-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.54
Rot. Bonds3

About 4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid

4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid (PubChem CID 88791911) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
PubChem CID88791911
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
SMILESCC(O)Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
InChIInChI=1S/C12H13NO5S/c1-7(14)13-9-3-2-8-4-10(19(16,17)18)6-12(15)11(8)5-9/h2-7,13-15H,1H3,(H,16,17,18)
InChIKeyKQPZGZPUBFGNPJ-UHFFFAOYSA-N
XLogP1.54
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid
CID 23367264
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 154302550
4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
CID 54239227
6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 88729795
6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid
CID 174450871
4-hydroxy-6-[2-(2-hydroxyethylamino)ethylamino]naphthalene-2-sulfonic acid
CID 15450988
2-amino-4-(1-hydroxyethylamino)benzenesulfonic acid
CID 88827678
6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57134662
CID 87126465
CID 87126465
4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid
CID 142136529
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid?
The IUPAC name of 4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid (CID 88791911) is 4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid?
The canonical SMILES for 4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid is CC(O)Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1.
What is the InChIKey of 4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid?
The InChIKey is KQPZGZPUBFGNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-7(14)13-9-3-2-8-4-10(19(16,17)18)6-12(15)11(8)5-9/h2-7,13-15H,1H3,(H,16,17,18).
What are the key properties of 4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid?
4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid has a molecular weight of 283.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 88791911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).