naphthalene-1-sulfonic acid

C20H16O6S2 — CID 158712346

IUPACnaphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1cccc2ccccc12.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/2C10H8O3S/c2*11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h2*1-7H,(H,11,12,13)
InChIKeyIIWQRTNORXLJIM-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.17
Rot. Bonds2

About naphthalene-1-sulfonic acid

naphthalene-1-sulfonic acid (PubChem CID 158712346) has the molecular formula C20H16O6S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is naphthalene-1-sulfonic acid.

Molecular Properties

Compound Namenaphthalene-1-sulfonic acid
PubChem CID158712346
Molecular FormulaC20H16O6S2
Molecular Weight416.48 g/mol
Exact Mass416.04
IUPAC Namenaphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1cccc2ccccc12.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/2C10H8O3S/c2*11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h2*1-7H,(H,11,12,13)
InChIKeyIIWQRTNORXLJIM-UHFFFAOYSA-N
XLogP4.17
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.17
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

CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
CID 87599032
CID 87599032
methanamine;naphthalene-1-sulfonic acid
CID 174421353
disodium;hydride;naphthalene-1-sulfonic acid;sulfuric acid
CID 174856610
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116
naphthalene-1-sulfonic acid;phosphoric acid
CID 157288901
bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
CID 87267180
naphthalene-1-sulfonic acid;2H-triazole
CID 122441144
CID 172685149
CID 172685149

Frequently Asked Questions

What is the IUPAC name of naphthalene-1-sulfonic acid?
The IUPAC name of naphthalene-1-sulfonic acid (CID 158712346) is naphthalene-1-sulfonic acid.
What is the SMILES notation for naphthalene-1-sulfonic acid?
The canonical SMILES for naphthalene-1-sulfonic acid is O=S(=O)(O)c1cccc2ccccc12.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of naphthalene-1-sulfonic acid?
The InChIKey is IIWQRTNORXLJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8O3S/c2*11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h2*1-7H,(H,11,12,13).
What are the key properties of naphthalene-1-sulfonic acid?
naphthalene-1-sulfonic acid has a molecular weight of 416.48 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-sulfonic acid is sourced from PubChem (CID 158712346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).