methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate

C14H16FNO4S — CID 103835888

IUPACmethyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate
SMILESC#CCC(CC)NS(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C14H16FNO4S/c1-4-6-11(5-2)16-21(18,19)13-9-10(15)7-8-12(13)14(17)20-3/h1,7-9,11,16H,5-6H2,2-3H3
InChIKeyQQEORDKFTVOIOJ-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.69
Rot. Bonds6

About methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate

methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate (PubChem CID 103835888) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate
PubChem CID103835888
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Namemethyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate
SMILESC#CCC(CC)NS(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C14H16FNO4S/c1-4-6-11(5-2)16-21(18,19)13-9-10(15)7-8-12(13)14(17)20-3/h1,7-9,11,16H,5-6H2,2-3H3
InChIKeyQQEORDKFTVOIOJ-UHFFFAOYSA-N
XLogP1.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
CID 103833409
methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate
CID 103835718
2,4,6-trifluoro-N-hex-5-yn-3-ylbenzenesulfonamide
CID 115650481
methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate
CID 103833570
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919416
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate
CID 102919553
methyl 4-fluoro-2-[(2-methylcyclopropyl)sulfamoyl]benzoate
CID 102919514
methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate
CID 103837977

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate (CID 103835888) is methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate is C#CCC(CC)NS(=O)(=O)c1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate?
The InChIKey is QQEORDKFTVOIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-4-6-11(5-2)16-21(18,19)13-9-10(15)7-8-12(13)14(17)20-3/h1,7-9,11,16H,5-6H2,2-3H3.
What are the key properties of methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate?
methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate has a molecular weight of 313.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(hex-5-yn-3-ylsulfamoyl)benzoate is sourced from PubChem (CID 103835888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).