(2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate

C19H18O4S — CID 18190579

IUPAC(2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate
SMILESCCC(=O)c1ccccc1OS(=O)(=O)C1=Cc2ccccc2CC1
InChIInChI=1S/C19H18O4S/c1-2-18(20)17-9-5-6-10-19(17)23-24(21,22)16-12-11-14-7-3-4-8-15(14)13-16/h3-10,13H,2,11-12H2,1H3
InChIKeyLBAFARZBKZLFKZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.98
Rot. Bonds5

About (2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate

(2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate (PubChem CID 18190579) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate.

Molecular Properties

Compound Name(2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate
PubChem CID18190579
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name(2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate
SMILESCCC(=O)c1ccccc1OS(=O)(=O)C1=Cc2ccccc2CC1
InChIInChI=1S/C19H18O4S/c1-2-18(20)17-9-5-6-10-19(17)23-24(21,22)16-12-11-14-7-3-4-8-15(14)13-16/h3-10,13H,2,11-12H2,1H3
InChIKeyLBAFARZBKZLFKZ-UHFFFAOYSA-N
XLogP3.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate?
The IUPAC name of (2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate (CID 18190579) is (2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate.
What is the SMILES notation for (2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate?
The canonical SMILES for (2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate is CCC(=O)c1ccccc1OS(=O)(=O)C1=Cc2ccccc2CC1.
What is the InChIKey of (2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate?
The InChIKey is LBAFARZBKZLFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-2-18(20)17-9-5-6-10-19(17)23-24(21,22)16-12-11-14-7-3-4-8-15(14)13-16/h3-10,13H,2,11-12H2,1H3.
What are the key properties of (2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate?
(2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate has a molecular weight of 342.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propanoylphenyl) 3,4-dihydronaphthalene-2-sulfonate is sourced from PubChem (CID 18190579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).