6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid

C11H12O5S — CID 91543720

IUPAC6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid
SMILESO=S(=O)(O)C1=COC=C(CC2=CC=CCC2)O1
InChIInChI=1S/C11H12O5S/c12-17(13,14)11-8-15-7-10(16-11)6-9-4-2-1-3-5-9/h1-2,4,7-8H,3,5-6H2,(H,12,13,14)
InChIKeyHMFYWFWDMLFMTN-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.23
Rot. Bonds3

About 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid

6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid (PubChem CID 91543720) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid.

Molecular Properties

Compound Name6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid
PubChem CID91543720
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid
SMILESO=S(=O)(O)C1=COC=C(CC2=CC=CCC2)O1
InChIInChI=1S/C11H12O5S/c12-17(13,14)11-8-15-7-10(16-11)6-9-4-2-1-3-5-9/h1-2,4,7-8H,3,5-6H2,(H,12,13,14)
InChIKeyHMFYWFWDMLFMTN-UHFFFAOYSA-N
XLogP2.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.23
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 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid?
The IUPAC name of 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid (CID 91543720) is 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid.
What is the SMILES notation for 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid?
The canonical SMILES for 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid is O=S(=O)(O)C1=COC=C(CC2=CC=CCC2)O1.
What is the InChIKey of 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid?
The InChIKey is HMFYWFWDMLFMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c12-17(13,14)11-8-15-7-10(16-11)6-9-4-2-1-3-5-9/h1-2,4,7-8H,3,5-6H2,(H,12,13,14).
What are the key properties of 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid?
6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid has a molecular weight of 256.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid is sourced from PubChem (CID 91543720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).