7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide

C15H12O4S — CID 71728127

IUPAC7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2ccc(OCc3ccccc3)cc2O1
InChIInChI=1S/C15H12O4S/c16-20(17)9-8-13-6-7-14(10-15(13)19-20)18-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyIRITYKXXNUMCHB-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.96
Rot. Bonds3

About 7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide

7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 71728127) has the molecular formula C15H12O4S and a molecular weight of 288.32 g/mol. Its IUPAC name is 7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID71728127
Molecular FormulaC15H12O4S
Molecular Weight288.32 g/mol
Exact Mass288.05
IUPAC Name7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2ccc(OCc3ccccc3)cc2O1
InChIInChI=1S/C15H12O4S/c16-20(17)9-8-13-6-7-14(10-15(13)19-20)18-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyIRITYKXXNUMCHB-UHFFFAOYSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide (CID 71728127) is 7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide is O=S1(=O)C=Cc2ccc(OCc3ccccc3)cc2O1.
What is the InChIKey of 7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is IRITYKXXNUMCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4S/c16-20(17)9-8-13-6-7-14(10-15(13)19-20)18-11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide?
7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 288.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylmethoxy-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 71728127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).