1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid

C12H12O6S — CID 174714476

IUPAC1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid
SMILESO=S(=O)(O)O.c1ccc2c3c(ccc2c1)OOCC3
InChIInChI=1S/C12H10O2.H2O4S/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14-12;1-5(2,3)4/h1-6H,7-8H2;(H2,1,2,3,4)
InChIKeyVLPRVEPDQAVEEB-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.05
Rot. Bonds

About 1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid

1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid (PubChem CID 174714476) has the molecular formula C12H12O6S and a molecular weight of 284.29 g/mol. Its IUPAC name is 1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid.

Molecular Properties

Compound Name1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid
PubChem CID174714476
Molecular FormulaC12H12O6S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid
SMILESO=S(=O)(O)O.c1ccc2c3c(ccc2c1)OOCC3
InChIInChI=1S/C12H10O2.H2O4S/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14-12;1-5(2,3)4/h1-6H,7-8H2;(H2,1,2,3,4)
InChIKeyVLPRVEPDQAVEEB-UHFFFAOYSA-N
XLogP2.05
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid?
The IUPAC name of 1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid (CID 174714476) is 1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid.
What is the SMILES notation for 1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid?
The canonical SMILES for 1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid is O=S(=O)(O)O.c1ccc2c3c(ccc2c1)OOCC3.
What is the InChIKey of 1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid?
The InChIKey is VLPRVEPDQAVEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2.H2O4S/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14-12;1-5(2,3)4/h1-6H,7-8H2;(H2,1,2,3,4).
What are the key properties of 1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid?
1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid has a molecular weight of 284.29 g/mol, XLogP of 2.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydrobenzo[f][1,2]benzodioxine;sulfuric acid is sourced from PubChem (CID 174714476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).