8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid

C21H16O6S2 — CID 22833442

IUPAC8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(Cc3cccc4ccc(S(=O)(=O)O)cc34)cccc2c1
InChIInChI=1S/C21H16O6S2/c22-28(23,24)18-9-10-20-15(4-2-6-17(20)12-18)11-16-5-1-3-14-7-8-19(13-21(14)16)29(25,26)27/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27)
InChIKeyCCHJKYNRBYHJAU-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.08
Rot. Bonds4

About 8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid

8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid (PubChem CID 22833442) has the molecular formula C21H16O6S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid
PubChem CID22833442
Molecular FormulaC21H16O6S2
Molecular Weight428.49 g/mol
Exact Mass428.04
IUPAC Name8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(Cc3cccc4ccc(S(=O)(=O)O)cc34)cccc2c1
InChIInChI=1S/C21H16O6S2/c22-28(23,24)18-9-10-20-15(4-2-6-17(20)12-18)11-16-5-1-3-14-7-8-19(13-21(14)16)29(25,26)27/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27)
InChIKeyCCHJKYNRBYHJAU-UHFFFAOYSA-N
XLogP4.08
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.08
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

5-hexylnaphthalene-2-sulfonic acid
CID 101315022
sodium;hydride;naphthalene-1,7-disulfonic acid
CID 173344395
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
5-(6-sulfonaphthalen-1-yl)oxynaphthalene-2-sulfonic acid
CID 174648265
8-decylnaphthalene-2-sulfonic acid
CID 101315066
naphthalene-2-sulfonic acid
CID 8420
magnesium;5-aminonaphthalene-2-sulfonic acid;hydride
CID 175063134
CID 87246277
CID 87246277
naphthalene-2-sulfonic acid;zinc
CID 87263273
naphthalene-2,3,6-trisulfonic acid
CID 42609669
tetracene-2-sulfonic acid
CID 21483873
CID 88530425
CID 88530425

Frequently Asked Questions

What is the IUPAC name of 8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid?
The IUPAC name of 8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid (CID 22833442) is 8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc2c(Cc3cccc4ccc(S(=O)(=O)O)cc34)cccc2c1.
What is the InChIKey of 8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid?
The InChIKey is CCHJKYNRBYHJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6S2/c22-28(23,24)18-9-10-20-15(4-2-6-17(20)12-18)11-16-5-1-3-14-7-8-19(13-21(14)16)29(25,26)27/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27).
What are the key properties of 8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid?
8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid has a molecular weight of 428.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 22833442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).