3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid

C12H14FNO4S2 — CID 80583993

IUPAC3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCC2CCCS2)c(F)c1
InChIInChI=1S/C12H14FNO4S2/c13-10-6-8(12(15)16)3-4-11(10)20(17,18)14-7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyCPVHBPZOPLRUHX-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.70
Rot. Bonds5

About 3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid

3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 80583993) has the molecular formula C12H14FNO4S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
PubChem CID80583993
Molecular FormulaC12H14FNO4S2
Molecular Weight319.38 g/mol
Exact Mass319.03
IUPAC Name3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCC2CCCS2)c(F)c1
InChIInChI=1S/C12H14FNO4S2/c13-10-6-8(12(15)16)3-4-11(10)20(17,18)14-7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
InChIKeyCPVHBPZOPLRUHX-UHFFFAOYSA-N
XLogP1.70
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid
CID 80595320
3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid
CID 79177473
4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
CID 79177684
4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid
CID 79177670
4-(cyclohexylsulfamoyl)-3-fluorobenzoic acid
CID 79187274
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583828
5-fluoro-2-(methylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071622
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387
2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid
CID 80585485
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid (CID 80583993) is 3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCC2CCCS2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is CPVHBPZOPLRUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S2/c13-10-6-8(12(15)16)3-4-11(10)20(17,18)14-7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16).
What are the key properties of 3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid?
3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 80583993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).