6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid

C10H10O5S — CID 57496945

IUPAC6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid
SMILESO=S(=O)(O)C1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C10H10O5S/c11-16(12,13)10-7-14-6-9(15-10)8-4-2-1-3-5-8/h1-2,4,6-7H,3,5H2,(H,11,12,13)
InChIKeyMYJSTSLLXSJUBP-UHFFFAOYSA-N
MW242.25 g/mol
LogP1.84
Rot. Bonds2

About 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid

6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid (PubChem CID 57496945) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid.

Molecular Properties

Compound Name6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid
PubChem CID57496945
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid
SMILESO=S(=O)(O)C1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C10H10O5S/c11-16(12,13)10-7-14-6-9(15-10)8-4-2-1-3-5-8/h1-2,4,6-7H,3,5H2,(H,11,12,13)
InChIKeyMYJSTSLLXSJUBP-UHFFFAOYSA-N
XLogP1.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.84
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

1-Methoxy-3,4,5,6-tetrahydronaphthalene-2-sulfonic acid
CID 57136420
5-Cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonohydrazide
CID 57480014
6-Cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonamide
CID 68918921
2-Cyclohexa-1,3-dien-1-yl-1,4-oxathiine 4,4-dioxide
CID 69034613
6-Cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonyl chloride
CID 87211770
5-Cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid
CID 87783626
2-(6-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate
CID 87887107
6-Sulfonyl-5,7-dihydrochromene
CID 87897737
6-Sulfonyl-2,3,4,7-tetrahydrochromene
CID 88603498
6-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-sulfonic acid
CID 91543720
3-Methoxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid
CID 143666511
2-Methoxy-5-methylidenecyclohexa-1,3-diene-1-sulfonic acid
CID 163673772

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid?
The IUPAC name of 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid (CID 57496945) is 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid.
What is the SMILES notation for 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid?
The canonical SMILES for 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid is O=S(=O)(O)C1=COC=C(C2=CC=CCC2)O1.
What is the InChIKey of 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid?
The InChIKey is MYJSTSLLXSJUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c11-16(12,13)10-7-14-6-9(15-10)8-4-2-1-3-5-8/h1-2,4,6-7H,3,5H2,(H,11,12,13).
What are the key properties of 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid?
6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-sulfonic acid has a molecular weight of 242.25 g/mol, XLogP of 1.84, 2 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-yl-1,4-dioxine-2-sulfonic acid is sourced from PubChem (CID 57496945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).