1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid

C11H14O4S — CID 57136420

IUPAC1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid
SMILESCOC1=C(S(=O)(=O)O)CCC2=C1C=CCC2
InChIInChI=1S/C11H14O4S/c1-15-11-9-5-3-2-4-8(9)6-7-10(11)16(12,13)14/h3,5H,2,4,6-7H2,1H3,(H,12,13,14)
InChIKeyJXXJSKZHNIVBLN-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.17
Rot. Bonds2

About 1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid

1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid (PubChem CID 57136420) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid
PubChem CID57136420
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid
SMILESCOC1=C(S(=O)(=O)O)CCC2=C1C=CCC2
InChIInChI=1S/C11H14O4S/c1-15-11-9-5-3-2-4-8(9)6-7-10(11)16(12,13)14/h3,5H,2,4,6-7H2,1H3,(H,12,13,14)
InChIKeyJXXJSKZHNIVBLN-UHFFFAOYSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid?
The IUPAC name of 1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid (CID 57136420) is 1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid.
What is the SMILES notation for 1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid?
The canonical SMILES for 1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid is COC1=C(S(=O)(=O)O)CCC2=C1C=CCC2.
What is the InChIKey of 1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid?
The InChIKey is JXXJSKZHNIVBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-15-11-9-5-3-2-4-8(9)6-7-10(11)16(12,13)14/h3,5H,2,4,6-7H2,1H3,(H,12,13,14).
What are the key properties of 1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid?
1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid has a molecular weight of 242.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid is sourced from PubChem (CID 57136420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).