4-(benzylsulfonylmethyl)-2-fluorobenzoic acid

C15H13FO4S — CID 106698972

IUPAC4-(benzylsulfonylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1F
InChIInChI=1S/C15H13FO4S/c16-14-8-12(6-7-13(14)15(17)18)10-21(19,20)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)
InChIKeyKFWCEHZISITPAF-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.64
Rot. Bonds5

About 4-(benzylsulfonylmethyl)-2-fluorobenzoic acid

4-(benzylsulfonylmethyl)-2-fluorobenzoic acid (PubChem CID 106698972) has the molecular formula C15H13FO4S and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-(benzylsulfonylmethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(benzylsulfonylmethyl)-2-fluorobenzoic acid
PubChem CID106698972
Molecular FormulaC15H13FO4S
Molecular Weight308.33 g/mol
Exact Mass308.05
IUPAC Name4-(benzylsulfonylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1F
InChIInChI=1S/C15H13FO4S/c16-14-8-12(6-7-13(14)15(17)18)10-21(19,20)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)
InChIKeyKFWCEHZISITPAF-UHFFFAOYSA-N
XLogP2.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid
CID 106699009
methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate
CID 126506140
2-(benzylsulfonylmethyl)furan-3-carboxylic acid
CID 43477672
4-(benzylsulfamoyl)-2-fluorobenzoic acid
CID 91441664
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
CID 106700029
4-(aminooxymethyl)-2-fluorobenzoic acid
CID 106698513
2-hydroxy-5-(sulfomethyl)benzoic acid
CID 87910022
2-fluoro-4-[(2-fluorophenyl)sulfinylmethyl]benzoic acid
CID 106700602
4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 135259892

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfonylmethyl)-2-fluorobenzoic acid?
The IUPAC name of 4-(benzylsulfonylmethyl)-2-fluorobenzoic acid (CID 106698972) is 4-(benzylsulfonylmethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(benzylsulfonylmethyl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(benzylsulfonylmethyl)-2-fluorobenzoic acid is O=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1F.
What is the InChIKey of 4-(benzylsulfonylmethyl)-2-fluorobenzoic acid?
The InChIKey is KFWCEHZISITPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4S/c16-14-8-12(6-7-13(14)15(17)18)10-21(19,20)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18).
What are the key properties of 4-(benzylsulfonylmethyl)-2-fluorobenzoic acid?
4-(benzylsulfonylmethyl)-2-fluorobenzoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfonylmethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 106698972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).