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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Related Compounds

3-(5-Sodiosulfo-1-naphthoxy)-1,2-propanediol
CID 21417905
2,4-Dimethoxy-2,3-dihydronaphthalene-1-sulfonate
CID 22895824
1-Methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid
CID 57136420
6-Cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid
CID 57496945
5-Cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid
CID 87783626
2,6-Dimethoxy-1-methylcyclohexa-2,4-diene-1-sulfonamide
CID 90345167
6-But-2-enylidene-5,8-dimethoxy-7-methylidene-3,4-dihydronaphthalene-2-sulfonic acid
CID 124025869
1-(2,3,7,8-Tetrahydro-1,4-benzodioxin-3-yl)ethanesulfonic acid
CID 140495399
2-Methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid
CID 163673772
2-cyclohexa-1,5-dien-1-yl-6-methylsulfonyl-2H-pyran
CID 174262009
1-But-1-enoxycyclohexa-2,4-diene-1-sulfonic acid
CID 175251440
7-methyl-3,8a-dihydro-2H-1,4-benzodioxine-4a-sulfonic acid
CID 175504354

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).