methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate

C12H14FNO4S2 — CID 103836299

IUPACmethyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NC1CCSC1
InChIInChI=1S/C12H14FNO4S2/c1-18-12(15)10-3-2-8(13)6-11(10)20(16,17)14-9-4-5-19-7-9/h2-3,6,9,14H,4-5,7H2,1H3
InChIKeyXXXBCMJKVLZAKE-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.40
Rot. Bonds4

About methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate

methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate (PubChem CID 103836299) has the molecular formula C12H14FNO4S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate
PubChem CID103836299
Molecular FormulaC12H14FNO4S2
Molecular Weight319.38 g/mol
Exact Mass319.03
IUPAC Namemethyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NC1CCSC1
InChIInChI=1S/C12H14FNO4S2/c1-18-12(15)10-3-2-8(13)6-11(10)20(16,17)14-9-4-5-19-7-9/h2-3,6,9,14H,4-5,7H2,1H3
InChIKeyXXXBCMJKVLZAKE-UHFFFAOYSA-N
XLogP1.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate
CID 103833498
methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate
CID 103833514
methyl 4-fluoro-2-[(2-methylcyclopropyl)sulfamoyl]benzoate
CID 102919514
methyl 2-(cyclopentyloxysulfamoyl)-4-fluorobenzoate
CID 102919619
methyl 4-fluoro-2-[[(4R)-3-oxo-1,2-oxazolidin-4-yl]sulfamoyl]benzoate
CID 102919579
methyl 2-[cyclopropyl(methyl)sulfamoyl]-4-fluorobenzoate
CID 113230618
methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate
CID 103833685
methyl 5-(thiolan-3-ylsulfamoyl)-1,3-thiazole-4-carboxylate
CID 113451646
2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid
CID 103062531
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 103064513
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate
CID 102919571

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate (CID 103836299) is methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)NC1CCSC1.
What is the InChIKey of methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate?
The InChIKey is XXXBCMJKVLZAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S2/c1-18-12(15)10-3-2-8(13)6-11(10)20(16,17)14-9-4-5-19-7-9/h2-3,6,9,14H,4-5,7H2,1H3.
What are the key properties of methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate?
methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate has a molecular weight of 319.38 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate is sourced from PubChem (CID 103836299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).