3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one

C11H10FNO4S — CID 127024883

IUPAC3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one
SMILESCC1=CC(=O)N(Cc2ccc(F)cc2)S(=O)(=O)O1
InChIInChI=1S/C11H10FNO4S/c1-8-6-11(14)13(18(15,16)17-8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3
InChIKeyQTGYNOVFUHWAHD-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.33
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one

3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one (PubChem CID 127024883) has the molecular formula C11H10FNO4S and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one
PubChem CID127024883
Molecular FormulaC11H10FNO4S
Molecular Weight271.27 g/mol
Exact Mass271.03
IUPAC Name3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one
SMILESCC1=CC(=O)N(Cc2ccc(F)cc2)S(=O)(=O)O1
InChIInChI=1S/C11H10FNO4S/c1-8-6-11(14)13(18(15,16)17-8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3
InChIKeyQTGYNOVFUHWAHD-UHFFFAOYSA-N
XLogP1.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one (CID 127024883) is 3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one is CC1=CC(=O)N(Cc2ccc(F)cc2)S(=O)(=O)O1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one?
The InChIKey is QTGYNOVFUHWAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4S/c1-8-6-11(14)13(18(15,16)17-8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one?
3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one has a molecular weight of 271.27 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-methyl-2,2-dioxooxathiazin-4-one is sourced from PubChem (CID 127024883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).