5-sulfonaphthalene-1-carboxylic acid

C11H8O5S — CID 15253765

IUPAC5-sulfonaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C11H8O5S/c12-11(13)9-5-1-4-8-7(9)3-2-6-10(8)17(14,15)16/h1-6H,(H,12,13)(H,14,15,16)
InChIKeyVYRBSEDPNREZPI-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.78
Rot. Bonds2

About 5-sulfonaphthalene-1-carboxylic acid

5-sulfonaphthalene-1-carboxylic acid (PubChem CID 15253765) has the molecular formula C11H8O5S and a molecular weight of 252.25 g/mol. Its IUPAC name is 5-sulfonaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-sulfonaphthalene-1-carboxylic acid
PubChem CID15253765
Molecular FormulaC11H8O5S
Molecular Weight252.25 g/mol
Exact Mass252.01
IUPAC Name5-sulfonaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C11H8O5S/c12-11(13)9-5-1-4-8-7(9)3-2-6-10(8)17(14,15)16/h1-6H,(H,12,13)(H,14,15,16)
InChIKeyVYRBSEDPNREZPI-UHFFFAOYSA-N
XLogP1.78
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-sulfonaphthalene-1-carboxylic acid?
The IUPAC name of 5-sulfonaphthalene-1-carboxylic acid (CID 15253765) is 5-sulfonaphthalene-1-carboxylic acid.
What is the SMILES notation for 5-sulfonaphthalene-1-carboxylic acid?
The canonical SMILES for 5-sulfonaphthalene-1-carboxylic acid is O=C(O)c1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 5-sulfonaphthalene-1-carboxylic acid?
The InChIKey is VYRBSEDPNREZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5S/c12-11(13)9-5-1-4-8-7(9)3-2-6-10(8)17(14,15)16/h1-6H,(H,12,13)(H,14,15,16).
What are the key properties of 5-sulfonaphthalene-1-carboxylic acid?
5-sulfonaphthalene-1-carboxylic acid has a molecular weight of 252.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfonaphthalene-1-carboxylic acid is sourced from PubChem (CID 15253765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).