6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide

C11H8O4S — CID 155520507

IUPAC6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide
SMILESC#CCOc1ccc2c(c1)C=CS(=O)(=O)O2
InChIInChI=1S/C11H8O4S/c1-2-6-14-10-3-4-11-9(8-10)5-7-16(12,13)15-11/h1,3-5,7-8H,6H2
InChIKeyGUSAFFVHXSQLGX-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.39
Rot. Bonds2

About 6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide

6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 155520507) has the molecular formula C11H8O4S and a molecular weight of 236.25 g/mol. Its IUPAC name is 6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID155520507
Molecular FormulaC11H8O4S
Molecular Weight236.25 g/mol
Exact Mass236.01
IUPAC Name6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide
SMILESC#CCOc1ccc2c(c1)C=CS(=O)(=O)O2
InChIInChI=1S/C11H8O4S/c1-2-6-14-10-3-4-11-9(8-10)5-7-16(12,13)15-11/h1,3-5,7-8H,6H2
InChIKeyGUSAFFVHXSQLGX-UHFFFAOYSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide (CID 155520507) is 6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide is C#CCOc1ccc2c(c1)C=CS(=O)(=O)O2.
What is the InChIKey of 6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is GUSAFFVHXSQLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4S/c1-2-6-14-10-3-4-11-9(8-10)5-7-16(12,13)15-11/h1,3-5,7-8H,6H2.
What are the key properties of 6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide?
6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 236.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-ynoxy-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 155520507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).