2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid

C13H9FN4O2S — CID 106698646

IUPAC2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2ncnc3nc[nH]c23)cc1F
InChIInChI=1S/C13H9FN4O2S/c14-9-3-7(1-2-8(9)13(19)20)4-21-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4H2,(H,19,20)(H,15,16,17,18)
InChIKeyGFLDKDXNHLINHV-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.48
Rot. Bonds4

About 2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid

2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid (PubChem CID 106698646) has the molecular formula C13H9FN4O2S and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid
PubChem CID106698646
Molecular FormulaC13H9FN4O2S
Molecular Weight304.31 g/mol
Exact Mass304.04
IUPAC Name2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2ncnc3nc[nH]c23)cc1F
InChIInChI=1S/C13H9FN4O2S/c14-9-3-7(1-2-8(9)13(19)20)4-21-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4H2,(H,19,20)(H,15,16,17,18)
InChIKeyGFLDKDXNHLINHV-UHFFFAOYSA-N
XLogP2.48
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine
CID 146314022
5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol
CID 57202721
2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 104825757
3-amino-4-(7H-purin-6-ylsulfanylmethyl)benzamide
CID 62254841
4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid
CID 3600787
2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698744
1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 680874
3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline
CID 103351188
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
4-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 79582600
4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid
CID 71296853

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid (CID 106698646) is 2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSc2ncnc3nc[nH]c23)cc1F.
What is the InChIKey of 2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid?
The InChIKey is GFLDKDXNHLINHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2S/c14-9-3-7(1-2-8(9)13(19)20)4-21-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4H2,(H,19,20)(H,15,16,17,18).
What are the key properties of 2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid?
2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid has a molecular weight of 304.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 106698646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).