2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid

C13H16FNO4S2 — CID 107295136

IUPAC2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(S(=O)(=O)NCC2CCSC2)cc(C(=O)O)c1F
InChIInChI=1S/C13H16FNO4S2/c1-8-4-10(5-11(12(8)14)13(16)17)21(18,19)15-6-9-2-3-20-7-9/h4-5,9,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeySYYLXZSNPBTLCD-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.86
Rot. Bonds5

About 2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid

2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid (PubChem CID 107295136) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid
PubChem CID107295136
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid
SMILESCc1cc(S(=O)(=O)NCC2CCSC2)cc(C(=O)O)c1F
InChIInChI=1S/C13H16FNO4S2/c1-8-4-10(5-11(12(8)14)13(16)17)21(18,19)15-6-9-2-3-20-7-9/h4-5,9,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeySYYLXZSNPBTLCD-UHFFFAOYSA-N
XLogP1.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-4-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid
CID 107295072
2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
CID 81426362
5-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 106168272
2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
CID 115358276
5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81426384
2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
CID 107316643
3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294772
2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid
CID 81434533
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
5-(cyclohexylmethylsulfamoyl)-2-methylbenzoic acid
CID 43238144
5-amino-2,4-difluoro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294857
5-(ethylaminomethyl)-N-(thiolan-3-ylmethyl)thiophene-3-sulfonamide
CID 106089167

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid (CID 107295136) is 2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid is Cc1cc(S(=O)(=O)NCC2CCSC2)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid?
The InChIKey is SYYLXZSNPBTLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-8-4-10(5-11(12(8)14)13(16)17)21(18,19)15-6-9-2-3-20-7-9/h4-5,9,15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid?
2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 107295136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).