3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid

C20H14O6S2 — CID 91488556

IUPAC3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(-c3cc(S(=O)(=O)O)c4ccccc4c3)cccc2c1
InChIInChI=1S/C20H14O6S2/c21-27(22,23)16-8-9-18-14(11-16)5-3-7-17(18)15-10-13-4-1-2-6-19(13)20(12-15)28(24,25)26/h1-12H,(H,21,22,23)(H,24,25,26)
InChIKeyILGDQLXPAPIJGD-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.15
Rot. Bonds3

About 3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid

3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid (PubChem CID 91488556) has the molecular formula C20H14O6S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
PubChem CID91488556
Molecular FormulaC20H14O6S2
Molecular Weight414.46 g/mol
Exact Mass414.02
IUPAC Name3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(-c3cc(S(=O)(=O)O)c4ccccc4c3)cccc2c1
InChIInChI=1S/C20H14O6S2/c21-27(22,23)16-8-9-18-14(11-16)5-3-7-17(18)15-10-13-4-1-2-6-19(13)20(12-15)28(24,25)26/h1-12H,(H,21,22,23)(H,24,25,26)
InChIKeyILGDQLXPAPIJGD-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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Related Compounds

1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
5-(6-sulfonaphthalen-1-yl)oxynaphthalene-2-sulfonic acid
CID 174648265
10-methoxyanthracene-2-sulfonic acid
CID 18779959
5-naphthalen-1-yl-2,3-dihydro-1-benzofuran-7-sulfonic acid
CID 87707065
naphthalene-1-sulfonic acid
CID 158712346
naphthalene-2-sulfonic acid
CID 8420
magnesium;5-aminonaphthalene-2-sulfonic acid;hydride
CID 175063134
CID 87599032
CID 87599032
sodium 3-sulfonaphthalen-1-olate
CID 101310118
CID 87877281
CID 87877281
naphthalene-2-sulfonic acid;zinc
CID 87263273
tetracene-2-sulfonic acid
CID 21483873

Frequently Asked Questions

What is the IUPAC name of 3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid?
The IUPAC name of 3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid (CID 91488556) is 3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid?
The canonical SMILES for 3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid is O=S(=O)(O)c1ccc2c(-c3cc(S(=O)(=O)O)c4ccccc4c3)cccc2c1.
What is the InChIKey of 3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid?
The InChIKey is ILGDQLXPAPIJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O6S2/c21-27(22,23)16-8-9-18-14(11-16)5-3-7-17(18)15-10-13-4-1-2-6-19(13)20(12-15)28(24,25)26/h1-12H,(H,21,22,23)(H,24,25,26).
What are the key properties of 3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid?
3-(6-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 3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 91488556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).