5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid

C18H18FNO6S — CID 67320117

IUPAC5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid
SMILESCC1(C)OCc2c(CS(=O)(=O)Cc3ccc(F)cc3)cnc(C(=O)O)c2O1
InChIInChI=1S/C18H18FNO6S/c1-18(2)25-8-14-12(7-20-15(17(21)22)16(14)26-18)10-27(23,24)9-11-3-5-13(19)6-4-11/h3-7H,8-10H2,1-2H3,(H,21,22)
InChIKeyLSAHHHSELOJUIG-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.68
Rot. Bonds5

About 5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid

5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid (PubChem CID 67320117) has the molecular formula C18H18FNO6S and a molecular weight of 395.41 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid
PubChem CID67320117
Molecular FormulaC18H18FNO6S
Molecular Weight395.41 g/mol
Exact Mass395.08
IUPAC Name5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid
SMILESCC1(C)OCc2c(CS(=O)(=O)Cc3ccc(F)cc3)cnc(C(=O)O)c2O1
InChIInChI=1S/C18H18FNO6S/c1-18(2)25-8-14-12(7-20-15(17(21)22)16(14)26-18)10-27(23,24)9-11-3-5-13(19)6-4-11/h3-7H,8-10H2,1-2H3,(H,21,22)
InChIKeyLSAHHHSELOJUIG-UHFFFAOYSA-N
XLogP2.68
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid (CID 67320117) is 5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid is CC1(C)OCc2c(CS(=O)(=O)Cc3ccc(F)cc3)cnc(C(=O)O)c2O1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid?
The InChIKey is LSAHHHSELOJUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO6S/c1-18(2)25-8-14-12(7-20-15(17(21)22)16(14)26-18)10-27(23,24)9-11-3-5-13(19)6-4-11/h3-7H,8-10H2,1-2H3,(H,21,22).
What are the key properties of 5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid?
5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid is sourced from PubChem (CID 67320117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).