1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol

C10H11NO4S — CID 117354801

IUPAC1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol
SMILESO=S1(=O)COc2ccc(C3(O)CC3)cc2N1
InChIInChI=1S/C10H11NO4S/c12-10(3-4-10)7-1-2-9-8(5-7)11-16(13,14)6-15-9/h1-2,5,11-12H,3-4,6H2
InChIKeyMQGQVTHIHYRQTR-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.76
Rot. Bonds1

About 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol

1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol (PubChem CID 117354801) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol.

Molecular Properties

Compound Name1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol
PubChem CID117354801
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol
SMILESO=S1(=O)COc2ccc(C3(O)CC3)cc2N1
InChIInChI=1S/C10H11NO4S/c12-10(3-4-10)7-1-2-9-8(5-7)11-16(13,14)6-15-9/h1-2,5,11-12H,3-4,6H2
InChIKeyMQGQVTHIHYRQTR-UHFFFAOYSA-N
XLogP0.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol?
The IUPAC name of 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol (CID 117354801) is 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol.
What is the SMILES notation for 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol?
The canonical SMILES for 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol is O=S1(=O)COc2ccc(C3(O)CC3)cc2N1.
What is the InChIKey of 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol?
The InChIKey is MQGQVTHIHYRQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-10(3-4-10)7-1-2-9-8(5-7)11-16(13,14)6-15-9/h1-2,5,11-12H,3-4,6H2.
What are the key properties of 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol?
1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol has a molecular weight of 241.27 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)cyclopropan-1-ol is sourced from PubChem (CID 117354801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).