4-ethoxycarbonyloxynaphthalene-1-sulfonic acid

C13H12O6S — CID 4550463

IUPAC4-ethoxycarbonyloxynaphthalene-1-sulfonic acid
SMILESCCOC(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C13H12O6S/c1-2-18-13(14)19-11-7-8-12(20(15,16)17)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H,15,16,17)
InChIKeyNZZNEAKFEMHDJN-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.62
Rot. Bonds3

About 4-ethoxycarbonyloxynaphthalene-1-sulfonic acid

4-ethoxycarbonyloxynaphthalene-1-sulfonic acid (PubChem CID 4550463) has the molecular formula C13H12O6S and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-ethoxycarbonyloxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-ethoxycarbonyloxynaphthalene-1-sulfonic acid
PubChem CID4550463
Molecular FormulaC13H12O6S
Molecular Weight296.30 g/mol
Exact Mass296.04
IUPAC Name4-ethoxycarbonyloxynaphthalene-1-sulfonic acid
SMILESCCOC(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C13H12O6S/c1-2-18-13(14)19-11-7-8-12(20(15,16)17)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H,15,16,17)
InChIKeyNZZNEAKFEMHDJN-UHFFFAOYSA-N
XLogP2.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyloxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-ethoxycarbonyloxynaphthalene-1-sulfonic acid (CID 4550463) is 4-ethoxycarbonyloxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-ethoxycarbonyloxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-ethoxycarbonyloxynaphthalene-1-sulfonic acid is CCOC(=O)Oc1ccc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-ethoxycarbonyloxynaphthalene-1-sulfonic acid?
The InChIKey is NZZNEAKFEMHDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6S/c1-2-18-13(14)19-11-7-8-12(20(15,16)17)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H,15,16,17).
What are the key properties of 4-ethoxycarbonyloxynaphthalene-1-sulfonic acid?
4-ethoxycarbonyloxynaphthalene-1-sulfonic acid has a molecular weight of 296.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyloxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 4550463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).