1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid

C10H12O3S — CID 163592617

IUPAC1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid
SMILESO=S(=O)(O)C1CC=CC2=CC=CCC21
InChIInChI=1S/C10H12O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-5,9-10H,6-7H2,(H,11,12,13)
InChIKeyGQTNAMLWFMMGPA-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.71
Rot. Bonds1

About 1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid

1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid (PubChem CID 163592617) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid
PubChem CID163592617
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid
SMILESO=S(=O)(O)C1CC=CC2=CC=CCC21
InChIInChI=1S/C10H12O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-5,9-10H,6-7H2,(H,11,12,13)
InChIKeyGQTNAMLWFMMGPA-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid?
The IUPAC name of 1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid (CID 163592617) is 1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid.
What is the SMILES notation for 1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid?
The canonical SMILES for 1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid is O=S(=O)(O)C1CC=CC2=CC=CCC21.
What is the InChIKey of 1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid?
The InChIKey is GQTNAMLWFMMGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-5,9-10H,6-7H2,(H,11,12,13).
What are the key properties of 1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid?
1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid has a molecular weight of 212.27 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,8,8a-tetrahydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 163592617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).