2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid

C12H14O5S — CID 22895825

IUPAC2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid
SMILESCOC1=c2ccccc2=C(S(=O)(=O)O)C(OC)C1
InChIInChI=1S/C12H14O5S/c1-16-10-7-11(17-2)12(18(13,14)15)9-6-4-3-5-8(9)10/h3-6,11H,7H2,1-2H3,(H,13,14,15)
InChIKeyGOJHSBPDERNEOW-UHFFFAOYSA-N
MW270.31 g/mol
LogP-0.14
Rot. Bonds3

About 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid

2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid (PubChem CID 22895825) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid
PubChem CID22895825
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid
SMILESCOC1=c2ccccc2=C(S(=O)(=O)O)C(OC)C1
InChIInChI=1S/C12H14O5S/c1-16-10-7-11(17-2)12(18(13,14)15)9-6-4-3-5-8(9)10/h3-6,11H,7H2,1-2H3,(H,13,14,15)
InChIKeyGOJHSBPDERNEOW-UHFFFAOYSA-N
XLogP-0.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid?
The IUPAC name of 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid (CID 22895825) is 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid.
What is the SMILES notation for 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid?
The canonical SMILES for 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid is COC1=c2ccccc2=C(S(=O)(=O)O)C(OC)C1.
What is the InChIKey of 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid?
The InChIKey is GOJHSBPDERNEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-16-10-7-11(17-2)12(18(13,14)15)9-6-4-3-5-8(9)10/h3-6,11H,7H2,1-2H3,(H,13,14,15).
What are the key properties of 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid?
2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid has a molecular weight of 270.31 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 22895825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).