2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate

C12H13O5S- — CID 22895824

IUPAC2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate
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)/p-1
InChIKeyGOJHSBPDERNEOW-UHFFFAOYSA-M
MW269.30 g/mol
LogP-0.49
Rot. Bonds3

About 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate

2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate (PubChem CID 22895824) has the molecular formula C12H13O5S- and a molecular weight of 269.30 g/mol. Its IUPAC name is 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate.

Molecular Properties

Compound Name2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate
PubChem CID22895824
Molecular FormulaC12H13O5S-
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate
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)/p-1
InChIKeyGOJHSBPDERNEOW-UHFFFAOYSA-M
XLogP-0.49
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-sulfonate?
The IUPAC name of 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate (CID 22895824) is 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate.
What is the SMILES notation for 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate?
The canonical SMILES for 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate is COC1=c2ccccc2=C(S(=O)(=O)[O-])C(OC)C1.
What is the InChIKey of 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate?
The InChIKey is GOJHSBPDERNEOW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate?
2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate has a molecular weight of 269.30 g/mol, XLogP of -0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-2,3-dihydronaphthalene-1-sulfonate is sourced from PubChem (CID 22895824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).