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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Related Compounds

8-[(2,6-difluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 123787823
N-(2-fluoro-5-methylphenyl)methanesulfonamide
CID 3847750
ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 161498307
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
N-(2-fluoro-5-methylphenyl)propane-1-sulfonamide
CID 60641408
1-benzyl-1-cyclopropyl-3-(2-fluoro-5-methylphenyl)urea
CID 86987326
N-(2-fluoro-5-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897505
(1S,2R,3R,4S)-3-[(2-fluoro-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210793
4-(2-fluoro-5-methylanilino)-6-methylpyridine-3-carboxylic acid
CID 81233223
N-(2-fluoro-5-methylphenyl)-1-hydroxycyclobutane-1-carboxamide
CID 126774295
N-(2-fluoro-5-methylphenyl)-1-pyrrolidin-2-ylmethanesulfonamide
CID 54972264
N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 7718843

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).