5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid

C12H14FNO4S — CID 113371889

IUPAC5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid
SMILESCC(C(=O)N(C)C)S(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H14FNO4S/c1-7(11(15)14(2)3)19(18)8-4-5-10(13)9(6-8)12(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyFYEDCHUCHFCCLK-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.11
Rot. Bonds4

About 5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid

5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid (PubChem CID 113371889) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid
PubChem CID113371889
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid
SMILESCC(C(=O)N(C)C)S(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H14FNO4S/c1-7(11(15)14(2)3)19(18)8-4-5-10(13)9(6-8)12(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyFYEDCHUCHFCCLK-UHFFFAOYSA-N
XLogP1.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid?
The IUPAC name of 5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid (CID 113371889) is 5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid?
The canonical SMILES for 5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid is CC(C(=O)N(C)C)S(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid?
The InChIKey is FYEDCHUCHFCCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-7(11(15)14(2)3)19(18)8-4-5-10(13)9(6-8)12(16)17/h4-7H,1-3H3,(H,16,17).
What are the key properties of 5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid?
5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid is sourced from PubChem (CID 113371889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).