1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid

C16H13NO7S2 — CID 87973150

IUPAC1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)ccc1Nc1c(S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C16H13NO7S2/c18-11-6-7-13(15(9-11)26(22,23)24)17-16-12-4-2-1-3-10(12)5-8-14(16)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
InChIKeyPRRMDFRUNOWHHX-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.78
Rot. Bonds4

About 1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid

1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid (PubChem CID 87973150) has the molecular formula C16H13NO7S2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid
PubChem CID87973150
Molecular FormulaC16H13NO7S2
Molecular Weight395.41 g/mol
Exact Mass395.01
IUPAC Name1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)ccc1Nc1c(S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C16H13NO7S2/c18-11-6-7-13(15(9-11)26(22,23)24)17-16-12-4-2-1-3-10(12)5-8-14(16)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
InChIKeyPRRMDFRUNOWHHX-UHFFFAOYSA-N
XLogP2.78
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid?
The IUPAC name of 1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid (CID 87973150) is 1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid.
What is the SMILES notation for 1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid?
The canonical SMILES for 1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid is O=S(=O)(O)c1cc(O)ccc1Nc1c(S(=O)(=O)O)ccc2ccccc12.
What is the InChIKey of 1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid?
The InChIKey is PRRMDFRUNOWHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7S2/c18-11-6-7-13(15(9-11)26(22,23)24)17-16-12-4-2-1-3-10(12)5-8-14(16)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24).
What are the key properties of 1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid?
1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid has a molecular weight of 395.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-sulfoanilino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 87973150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).