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

C17H16O3S — CID 18190618

IUPAC(4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate
SMILESCc1ccc(OS(=O)(=O)C2=Cc3ccccc3CC2)cc1
InChIInChI=1S/C17H16O3S/c1-13-6-9-16(10-7-13)20-21(18,19)17-11-8-14-4-2-3-5-15(14)12-17/h2-7,9-10,12H,8,11H2,1H3
InChIKeyAPTJLVAHDZPICT-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.69
Rot. Bonds3

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

(4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate (PubChem CID 18190618) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate
PubChem CID18190618
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name(4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate
SMILESCc1ccc(OS(=O)(=O)C2=Cc3ccccc3CC2)cc1
InChIInChI=1S/C17H16O3S/c1-13-6-9-16(10-7-13)20-21(18,19)17-11-8-14-4-2-3-5-15(14)12-17/h2-7,9-10,12H,8,11H2,1H3
InChIKeyAPTJLVAHDZPICT-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate?
The IUPAC name of (4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate (CID 18190618) is (4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate.
What is the SMILES notation for (4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate?
The canonical SMILES for (4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate is Cc1ccc(OS(=O)(=O)C2=Cc3ccccc3CC2)cc1.
What is the InChIKey of (4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate?
The InChIKey is APTJLVAHDZPICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-13-6-9-16(10-7-13)20-21(18,19)17-11-8-14-4-2-3-5-15(14)12-17/h2-7,9-10,12H,8,11H2,1H3.
What are the key properties of (4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate?
(4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate has a molecular weight of 300.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate is sourced from PubChem (CID 18190618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).