1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate

C20H18O3S — CID 57151417

IUPAC1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate
SMILESO=S(=O)(OC1CCCc2ccccc21)c1ccc2ccccc2c1
InChIInChI=1S/C20H18O3S/c21-24(22,18-13-12-15-6-1-2-8-17(15)14-18)23-20-11-5-9-16-7-3-4-10-19(16)20/h1-4,6-8,10,12-14,20H,5,9,11H2
InChIKeyIKGGWOZRUJXYAH-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.62
Rot. Bonds3

About 1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate

1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate (PubChem CID 57151417) has the molecular formula C20H18O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate
PubChem CID57151417
Molecular FormulaC20H18O3S
Molecular Weight338.43 g/mol
Exact Mass338.10
IUPAC Name1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate
SMILESO=S(=O)(OC1CCCc2ccccc21)c1ccc2ccccc2c1
InChIInChI=1S/C20H18O3S/c21-24(22,18-13-12-15-6-1-2-8-17(15)14-18)23-20-11-5-9-16-7-3-4-10-19(16)20/h1-4,6-8,10,12-14,20H,5,9,11H2
InChIKeyIKGGWOZRUJXYAH-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.62
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 1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate (CID 57151417) is 1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate is O=S(=O)(OC1CCCc2ccccc21)c1ccc2ccccc2c1.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate?
The InChIKey is IKGGWOZRUJXYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S/c21-24(22,18-13-12-15-6-1-2-8-17(15)14-18)23-20-11-5-9-16-7-3-4-10-19(16)20/h1-4,6-8,10,12-14,20H,5,9,11H2.
What are the key properties of 1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate?
1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate has a molecular weight of 338.43 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate is sourced from PubChem (CID 57151417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).