8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

C16H18FNO6S — CID 123758899

IUPAC8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESCc1ccc(F)c(NS(=O)(=O)C2CCC3(C=C2C(=O)O)OCCO3)c1
InChIInChI=1S/C16H18FNO6S/c1-10-2-3-12(17)13(8-10)18-25(21,22)14-4-5-16(23-6-7-24-16)9-11(14)15(19)20/h2-3,8-9,14,18H,4-7H2,1H3,(H,19,20)
InChIKeyYWKVMDDHOHXFTC-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.79
Rot. Bonds4

About 8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (PubChem CID 123758899) has the molecular formula C16H18FNO6S and a molecular weight of 371.39 g/mol. Its IUPAC name is 8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.

Molecular Properties

Compound Name8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
PubChem CID123758899
Molecular FormulaC16H18FNO6S
Molecular Weight371.39 g/mol
Exact Mass371.08
IUPAC Name8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESCc1ccc(F)c(NS(=O)(=O)C2CCC3(C=C2C(=O)O)OCCO3)c1
InChIInChI=1S/C16H18FNO6S/c1-10-2-3-12(17)13(8-10)18-25(21,22)14-4-5-16(23-6-7-24-16)9-11(14)15(19)20/h2-3,8-9,14,18H,4-7H2,1H3,(H,19,20)
InChIKeyYWKVMDDHOHXFTC-UHFFFAOYSA-N
XLogP1.79
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The IUPAC name of 8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (CID 123758899) is 8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.
What is the SMILES notation for 8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The canonical SMILES for 8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is Cc1ccc(F)c(NS(=O)(=O)C2CCC3(C=C2C(=O)O)OCCO3)c1.
What is the InChIKey of 8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The InChIKey is YWKVMDDHOHXFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO6S/c1-10-2-3-12(17)13(8-10)18-25(21,22)14-4-5-16(23-6-7-24-16)9-11(14)15(19)20/h2-3,8-9,14,18H,4-7H2,1H3,(H,19,20).
What are the key properties of 8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is sourced from PubChem (CID 123758899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).