4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid

C12H14FNO6S — CID 79177670

IUPAC4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCC2COCCO2)c(F)c1
InChIInChI=1S/C12H14FNO6S/c13-10-5-8(12(15)16)1-2-11(10)21(17,18)14-6-9-7-19-3-4-20-9/h1-2,5,9,14H,3-4,6-7H2,(H,15,16)
InChIKeyMTDNADNUFWBYAS-UHFFFAOYSA-N
MW319.31 g/mol
LogP0.22
Rot. Bonds5

About 4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid

4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid (PubChem CID 79177670) has the molecular formula C12H14FNO6S and a molecular weight of 319.31 g/mol. Its IUPAC name is 4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid
PubChem CID79177670
Molecular FormulaC12H14FNO6S
Molecular Weight319.31 g/mol
Exact Mass319.05
IUPAC Name4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCC2COCCO2)c(F)c1
InChIInChI=1S/C12H14FNO6S/c13-10-5-8(12(15)16)1-2-11(10)21(17,18)14-6-9-7-19-3-4-20-9/h1-2,5,9,14H,3-4,6-7H2,(H,15,16)
InChIKeyMTDNADNUFWBYAS-UHFFFAOYSA-N
XLogP0.22
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide
CID 107343258
3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583993
5-(1,4-dioxan-2-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 54907359
3-fluoro-4-(2-morpholin-4-ylethylsulfamoyl)benzoic acid
CID 154741645
3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid
CID 79177473
4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 80695523
3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid
CID 79187362
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908030
4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide
CID 103697427
4-amino-2-bromo-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908255
4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60920449

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid?
The IUPAC name of 4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid (CID 79177670) is 4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid is O=C(O)c1ccc(S(=O)(=O)NCC2COCCO2)c(F)c1.
What is the InChIKey of 4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid?
The InChIKey is MTDNADNUFWBYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO6S/c13-10-5-8(12(15)16)1-2-11(10)21(17,18)14-6-9-7-19-3-4-20-9/h1-2,5,9,14H,3-4,6-7H2,(H,15,16).
What are the key properties of 4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid?
4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid has a molecular weight of 319.31 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid is sourced from PubChem (CID 79177670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).