1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid

C12H16O3S — CID 14871587

IUPAC1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid
SMILESCC(C1CCCc2ccccc21)S(=O)(=O)O
InChIInChI=1S/C12H16O3S/c1-9(16(13,14)15)11-8-4-6-10-5-2-3-7-12(10)11/h2-3,5,7,9,11H,4,6,8H2,1H3,(H,13,14,15)
InChIKeyDMBFWZLEQIRGOZ-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.38
Rot. Bonds2

About 1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid

1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid (PubChem CID 14871587) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid
PubChem CID14871587
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid
SMILESCC(C1CCCc2ccccc21)S(=O)(=O)O
InChIInChI=1S/C12H16O3S/c1-9(16(13,14)15)11-8-4-6-10-5-2-3-7-12(10)11/h2-3,5,7,9,11H,4,6,8H2,1H3,(H,13,14,15)
InChIKeyDMBFWZLEQIRGOZ-UHFFFAOYSA-N
XLogP2.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid?
The IUPAC name of 1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid (CID 14871587) is 1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid?
The canonical SMILES for 1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid is CC(C1CCCc2ccccc21)S(=O)(=O)O.
What is the InChIKey of 1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid?
The InChIKey is DMBFWZLEQIRGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9(16(13,14)15)11-8-4-6-10-5-2-3-7-12(10)11/h2-3,5,7,9,11H,4,6,8H2,1H3,(H,13,14,15).
What are the key properties of 1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid?
1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid has a molecular weight of 240.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanesulfonic acid is sourced from PubChem (CID 14871587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).