2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid

C13H15FO5S — CID 106699009

IUPAC2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)CC2CCCO2)cc1F
InChIInChI=1S/C13H15FO5S/c14-12-6-9(3-4-11(12)13(15)16)7-20(17,18)8-10-2-1-5-19-10/h3-4,6,10H,1-2,5,7-8H2,(H,15,16)
InChIKeyXOKWXUHOVBXXLS-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.62
Rot. Bonds5

About 2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid

2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid (PubChem CID 106699009) has the molecular formula C13H15FO5S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid
PubChem CID106699009
Molecular FormulaC13H15FO5S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)CC2CCCO2)cc1F
InChIInChI=1S/C13H15FO5S/c14-12-6-9(3-4-11(12)13(15)16)7-20(17,18)8-10-2-1-5-19-10/h3-4,6,10H,1-2,5,7-8H2,(H,15,16)
InChIKeyXOKWXUHOVBXXLS-UHFFFAOYSA-N
XLogP1.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxolan-2-ylmethylsulfonylmethyl)furan-3-carboxylic acid
CID 106493679
2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 113319760
2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
4-(benzylsulfonylmethyl)-2-fluorobenzoic acid
CID 106698972
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
2-chloro-4-(oxolan-2-ylmethylsulfonylmethyl)pyridine
CID 122135921
2-fluoro-4-[[2-(oxan-2-yl)acetyl]amino]benzoic acid
CID 107792703
N,N-dimethyl-3-[[(2R)-oxolan-2-yl]methylsulfonylmethyl]benzenesulfonamide
CID 95382932
2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid
CID 81451931
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 107880722
2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43440399
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880699

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid (CID 106699009) is 2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid is O=C(O)c1ccc(CS(=O)(=O)CC2CCCO2)cc1F.
What is the InChIKey of 2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid?
The InChIKey is XOKWXUHOVBXXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5S/c14-12-6-9(3-4-11(12)13(15)16)7-20(17,18)8-10-2-1-5-19-10/h3-4,6,10H,1-2,5,7-8H2,(H,15,16).
What are the key properties of 2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid?
2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid has a molecular weight of 302.32 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 106699009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).