4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid

C10H11NO4S — CID 88523517

IUPAC4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid
SMILESNC1(O)CC=C(S(=O)(=O)O)c2ccccc21
InChIInChI=1S/C10H11NO4S/c11-10(12)6-5-9(16(13,14)15)7-3-1-2-4-8(7)10/h1-5,12H,6,11H2,(H,13,14,15)
InChIKeyUDFMIRHOKWJXQQ-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.42
Rot. Bonds1

About 4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid

4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid (PubChem CID 88523517) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid
PubChem CID88523517
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid
SMILESNC1(O)CC=C(S(=O)(=O)O)c2ccccc21
InChIInChI=1S/C10H11NO4S/c11-10(12)6-5-9(16(13,14)15)7-3-1-2-4-8(7)10/h1-5,12H,6,11H2,(H,13,14,15)
InChIKeyUDFMIRHOKWJXQQ-UHFFFAOYSA-N
XLogP0.42
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-amino-2H-naphthalene-1,4-diol
CID 70389120
2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid
CID 88844306
1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid
CID 23616683
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid
CID 139787190
9-formylfluorene-9-sulfonic acid
CID 175393983
azane;1,4-dioxonaphthalene-2-sulfonic acid
CID 131881245
1,4-NAPHTHOQUINONE-2-SULFONIC ACID, K
CID 87254371
methane;9-methylfluoren-9-ol
CID 160708378
1,3-dihydroxy-4-oxonaphthalene-1-sulfonic acid
CID 166013262
sodium;1,4-dioxonaphthalene-2-sulfonic acid;hydride
CID 173009524
biphenylene;sulfamide
CID 67882419

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid?
The IUPAC name of 4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid (CID 88523517) is 4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid?
The canonical SMILES for 4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid is NC1(O)CC=C(S(=O)(=O)O)c2ccccc21.
What is the InChIKey of 4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid?
The InChIKey is UDFMIRHOKWJXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c11-10(12)6-5-9(16(13,14)15)7-3-1-2-4-8(7)10/h1-5,12H,6,11H2,(H,13,14,15).
What are the key properties of 4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid?
4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid has a molecular weight of 241.27 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid is sourced from PubChem (CID 88523517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).