4a,5-dihydronaphthalene-2-sulfonic acid

C10H10O3S — CID 147446317

IUPAC4a,5-dihydronaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)C1=CC2=CC=CCC2C=C1
InChIInChI=1S/C10H10O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-2,4-8H,3H2,(H,11,12,13)
InChIKeyDXEOYFCQCJOORY-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.83
Rot. Bonds1

About 4a,5-dihydronaphthalene-2-sulfonic acid

4a,5-dihydronaphthalene-2-sulfonic acid (PubChem CID 147446317) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 4a,5-dihydronaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4a,5-dihydronaphthalene-2-sulfonic acid
PubChem CID147446317
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name4a,5-dihydronaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)C1=CC2=CC=CCC2C=C1
InChIInChI=1S/C10H10O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-2,4-8H,3H2,(H,11,12,13)
InChIKeyDXEOYFCQCJOORY-UHFFFAOYSA-N
XLogP1.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.83
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 4a,5-dihydronaphthalene-2-sulfonic acid?
The IUPAC name of 4a,5-dihydronaphthalene-2-sulfonic acid (CID 147446317) is 4a,5-dihydronaphthalene-2-sulfonic acid.
What is the SMILES notation for 4a,5-dihydronaphthalene-2-sulfonic acid?
The canonical SMILES for 4a,5-dihydronaphthalene-2-sulfonic acid is O=S(=O)(O)C1=CC2=CC=CCC2C=C1.
What is the InChIKey of 4a,5-dihydronaphthalene-2-sulfonic acid?
The InChIKey is DXEOYFCQCJOORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-2,4-8H,3H2,(H,11,12,13).
What are the key properties of 4a,5-dihydronaphthalene-2-sulfonic acid?
4a,5-dihydronaphthalene-2-sulfonic acid has a molecular weight of 210.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-dihydronaphthalene-2-sulfonic acid is sourced from PubChem (CID 147446317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).