2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide

C11H9FO3S — CID 162410467

IUPAC2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1(=O)C(F)=C(C2CC2)Oc2ccccc21
InChIInChI=1S/C11H9FO3S/c12-11-10(7-5-6-7)15-8-3-1-2-4-9(8)16(11,13)14/h1-4,7H,5-6H2
InChIKeyKNVIYWKJZPQQNQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.40
Rot. Bonds1

About 2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide

2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 162410467) has the molecular formula C11H9FO3S and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID162410467
Molecular FormulaC11H9FO3S
Molecular Weight240.25 g/mol
Exact Mass240.03
IUPAC Name2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1(=O)C(F)=C(C2CC2)Oc2ccccc21
InChIInChI=1S/C11H9FO3S/c12-11-10(7-5-6-7)15-8-3-1-2-4-9(8)16(11,13)14/h1-4,7H,5-6H2
InChIKeyKNVIYWKJZPQQNQ-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of 2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide (CID 162410467) is 2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide is O=S1(=O)C(F)=C(C2CC2)Oc2ccccc21.
What is the InChIKey of 2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is KNVIYWKJZPQQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO3S/c12-11-10(7-5-6-7)15-8-3-1-2-4-9(8)16(11,13)14/h1-4,7H,5-6H2.
What are the key properties of 2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide?
2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 240.25 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-fluoro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 162410467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).