5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid

C11H7F2NO4S — CID 61397807

IUPAC5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CS(=O)c2ccc(F)cc2F)on1
InChIInChI=1S/C11H7F2NO4S/c12-6-1-2-10(8(13)3-6)19(17)5-7-4-9(11(15)16)14-18-7/h1-4H,5H2,(H,15,16)
InChIKeyIBAUGMPKBDZBGQ-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.96
Rot. Bonds4

About 5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid

5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397807) has the molecular formula C11H7F2NO4S and a molecular weight of 287.24 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397807
Molecular FormulaC11H7F2NO4S
Molecular Weight287.24 g/mol
Exact Mass287.01
IUPAC Name5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CS(=O)c2ccc(F)cc2F)on1
InChIInChI=1S/C11H7F2NO4S/c12-6-1-2-10(8(13)3-6)19(17)5-7-4-9(11(15)16)14-18-7/h1-4H,5H2,(H,15,16)
InChIKeyIBAUGMPKBDZBGQ-UHFFFAOYSA-N
XLogP1.96
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Thiophen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 3157098
5-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic Acid
CID 11174167
5-(4-Trifluoromethylthiophenoxymethyl)isoxazole-3-carboxylic acid
CID 11231947
5-[[2-(trifluoromethoxy)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic Acid
CID 11370600
5-[(4-Fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 11436696
5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic Acid
CID 11461267
5-(3-Trifluoromethylthiophenoxymethyl)isoxazole-3-carboxylic acid
CID 61397405
5-(2-Fluoro-4-methylsulfonylphenyl)-1,2-oxazole-3-carboxylic acid
CID 90031331
5-(5-Fluoro-2-thienyl)-3-isoxazolecarboxylic acid
CID 146447163
4-(4-Fluorophenyl)sulfanyl-5-methyl-1,2-oxazole-3-carboxylic acid
CID 148286970
2-Fluoro-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]benzoic acid
CID 43323574
2-Fluoro-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323582

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid (CID 61397807) is 5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CS(=O)c2ccc(F)cc2F)on1.
What is the InChIKey of 5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is IBAUGMPKBDZBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO4S/c12-6-1-2-10(8(13)3-6)19(17)5-7-4-9(11(15)16)14-18-7/h1-4H,5H2,(H,15,16).
What are the key properties of 5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenyl)sulfinylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).