benzo[f][1,2]benzoxathiine 3,3-dioxide

C12H8O3S — CID 71719377

IUPACbenzo[f][1,2]benzoxathiine 3,3-dioxide
SMILESO=S1(=O)C=Cc2c(ccc3ccccc23)O1
InChIInChI=1S/C12H8O3S/c13-16(14)8-7-11-10-4-2-1-3-9(10)5-6-12(11)15-16/h1-8H
InChIKeyCTICYRBFRXPYCJ-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.53
Rot. Bonds

About benzo[f][1,2]benzoxathiine 3,3-dioxide

benzo[f][1,2]benzoxathiine 3,3-dioxide (PubChem CID 71719377) has the molecular formula C12H8O3S and a molecular weight of 232.26 g/mol. Its IUPAC name is benzo[f][1,2]benzoxathiine 3,3-dioxide.

Molecular Properties

Compound Namebenzo[f][1,2]benzoxathiine 3,3-dioxide
PubChem CID71719377
Molecular FormulaC12H8O3S
Molecular Weight232.26 g/mol
Exact Mass232.02
IUPAC Namebenzo[f][1,2]benzoxathiine 3,3-dioxide
SMILESO=S1(=O)C=Cc2c(ccc3ccccc23)O1
InChIInChI=1S/C12H8O3S/c13-16(14)8-7-11-10-4-2-1-3-9(10)5-6-12(11)15-16/h1-8H
InChIKeyCTICYRBFRXPYCJ-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[f][1,2]benzoxathiine 3,3-dioxide?
The IUPAC name of benzo[f][1,2]benzoxathiine 3,3-dioxide (CID 71719377) is benzo[f][1,2]benzoxathiine 3,3-dioxide.
What is the SMILES notation for benzo[f][1,2]benzoxathiine 3,3-dioxide?
The canonical SMILES for benzo[f][1,2]benzoxathiine 3,3-dioxide is O=S1(=O)C=Cc2c(ccc3ccccc23)O1.
What is the InChIKey of benzo[f][1,2]benzoxathiine 3,3-dioxide?
The InChIKey is CTICYRBFRXPYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O3S/c13-16(14)8-7-11-10-4-2-1-3-9(10)5-6-12(11)15-16/h1-8H.
What are the key properties of benzo[f][1,2]benzoxathiine 3,3-dioxide?
benzo[f][1,2]benzoxathiine 3,3-dioxide has a molecular weight of 232.26 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[f][1,2]benzoxathiine 3,3-dioxide is sourced from PubChem (CID 71719377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).