2-fluoro-3-methyl-5-propylsulfonylbenzoic acid

C11H13FO4S — CID 81434888

IUPAC2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
SMILESCCCS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1
InChIInChI=1S/C11H13FO4S/c1-3-4-17(15,16)8-5-7(2)10(12)9(6-8)11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyXSSDLUCQCJVHJT-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.02
Rot. Bonds4

About 2-fluoro-3-methyl-5-propylsulfonylbenzoic acid

2-fluoro-3-methyl-5-propylsulfonylbenzoic acid (PubChem CID 81434888) has the molecular formula C11H13FO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-propylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
PubChem CID81434888
Molecular FormulaC11H13FO4S
Molecular Weight260.29 g/mol
Exact Mass260.05
IUPAC Name2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
SMILESCCCS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1
InChIInChI=1S/C11H13FO4S/c1-3-4-17(15,16)8-5-7(2)10(12)9(6-8)11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyXSSDLUCQCJVHJT-UHFFFAOYSA-N
XLogP2.02
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid
CID 81434807
2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid
CID 81435096
2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616539
2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 81426868
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid
CID 81426532
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
CID 81426865
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
CID 115358276
2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
CID 107316643
5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81426384

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-propylsulfonylbenzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-propylsulfonylbenzoic acid (CID 81434888) is 2-fluoro-3-methyl-5-propylsulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-propylsulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-propylsulfonylbenzoic acid is CCCS(=O)(=O)c1cc(C)c(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-3-methyl-5-propylsulfonylbenzoic acid?
The InChIKey is XSSDLUCQCJVHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4S/c1-3-4-17(15,16)8-5-7(2)10(12)9(6-8)11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-fluoro-3-methyl-5-propylsulfonylbenzoic acid?
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-propylsulfonylbenzoic acid is sourced from PubChem (CID 81434888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).