4-ethoxynaphthalene-1-sulfonic acid

C12H12O4S — CID 18724528

IUPAC4-ethoxynaphthalene-1-sulfonic acid
SMILESCCOc1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C12H12O4S/c1-2-16-11-7-8-12(17(13,14)15)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H,13,14,15)
InChIKeyPMPLWDDMMDSMCW-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.49
Rot. Bonds3

About 4-ethoxynaphthalene-1-sulfonic acid

4-ethoxynaphthalene-1-sulfonic acid (PubChem CID 18724528) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-ethoxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-ethoxynaphthalene-1-sulfonic acid
PubChem CID18724528
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name4-ethoxynaphthalene-1-sulfonic acid
SMILESCCOc1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C12H12O4S/c1-2-16-11-7-8-12(17(13,14)15)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H,13,14,15)
InChIKeyPMPLWDDMMDSMCW-UHFFFAOYSA-N
XLogP2.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 4-ethoxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-ethoxynaphthalene-1-sulfonic acid (CID 18724528) is 4-ethoxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-ethoxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-ethoxynaphthalene-1-sulfonic acid is CCOc1ccc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-ethoxynaphthalene-1-sulfonic acid?
The InChIKey is PMPLWDDMMDSMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-2-16-11-7-8-12(17(13,14)15)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H,13,14,15).
What are the key properties of 4-ethoxynaphthalene-1-sulfonic acid?
4-ethoxynaphthalene-1-sulfonic acid has a molecular weight of 252.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 18724528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).