5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

C15H20O5S — CID 100942739

IUPAC5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESCCC1CCC(CC(=O)OC)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C15H20O5S/c1-3-10-4-5-11(8-15(16)20-2)14-9-12(21(17,18)19)6-7-13(10)14/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18,19)
InChIKeyNTEVHCRIRQXHIY-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.87
Rot. Bonds4

About 5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (PubChem CID 100942739) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
PubChem CID100942739
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESCCC1CCC(CC(=O)OC)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C15H20O5S/c1-3-10-4-5-11(8-15(16)20-2)14-9-12(21(17,18)19)6-7-13(10)14/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18,19)
InChIKeyNTEVHCRIRQXHIY-UHFFFAOYSA-N
XLogP2.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The IUPAC name of 5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (CID 100942739) is 5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The canonical SMILES for 5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is CCC1CCC(CC(=O)OC)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The InChIKey is NTEVHCRIRQXHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-3-10-4-5-11(8-15(16)20-2)14-9-12(21(17,18)19)6-7-13(10)14/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18,19).
What are the key properties of 5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid has a molecular weight of 312.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is sourced from PubChem (CID 100942739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).