6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide

C14H10O3S — CID 118729374

IUPAC6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccccc3)ccc2O1
InChIInChI=1S/C14H10O3S/c15-18(16)9-8-13-10-12(6-7-14(13)17-18)11-4-2-1-3-5-11/h1-10H
InChIKeyWIGIVTXBEGFBFL-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.05
Rot. Bonds1

About 6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide

6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 118729374) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID118729374
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccccc3)ccc2O1
InChIInChI=1S/C14H10O3S/c15-18(16)9-8-13-10-12(6-7-14(13)17-18)11-4-2-1-3-5-11/h1-10H
InChIKeyWIGIVTXBEGFBFL-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.05
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 6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide (CID 118729374) is 6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide is O=S1(=O)C=Cc2cc(-c3ccccc3)ccc2O1.
What is the InChIKey of 6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is WIGIVTXBEGFBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c15-18(16)9-8-13-10-12(6-7-14(13)17-18)11-4-2-1-3-5-11/h1-10H.
What are the key properties of 6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide?
6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 258.30 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 118729374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).