4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid

C20H14O6S2 — CID 15258357

IUPAC4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)c3ccccc23)c2ccccc12
InChIInChI=1S/C20H14O6S2/c21-27(22,23)19-11-9-15(13-5-1-3-7-17(13)19)16-10-12-20(28(24,25)26)18-8-4-2-6-14(16)18/h1-12H,(H,21,22,23)(H,24,25,26)
InChIKeyQWNZXKYTQYMILV-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.15
Rot. Bonds3

About 4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid

4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid (PubChem CID 15258357) has the molecular formula C20H14O6S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
PubChem CID15258357
Molecular FormulaC20H14O6S2
Molecular Weight414.46 g/mol
Exact Mass414.02
IUPAC Name4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)c3ccccc23)c2ccccc12
InChIInChI=1S/C20H14O6S2/c21-27(22,23)19-11-9-15(13-5-1-3-7-17(13)19)16-10-12-20(28(24,25)26)18-8-4-2-6-14(16)18/h1-12H,(H,21,22,23)(H,24,25,26)
InChIKeyQWNZXKYTQYMILV-UHFFFAOYSA-N
XLogP4.15
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid?
The IUPAC name of 4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid (CID 15258357) is 4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid?
The canonical SMILES for 4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid is O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)c3ccccc23)c2ccccc12.
What is the InChIKey of 4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid?
The InChIKey is QWNZXKYTQYMILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O6S2/c21-27(22,23)19-11-9-15(13-5-1-3-7-17(13)19)16-10-12-20(28(24,25)26)18-8-4-2-6-14(16)18/h1-12H,(H,21,22,23)(H,24,25,26).
What are the key properties of 4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid?
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid has a molecular weight of 414.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 15258357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).