4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid

C10H6F2N2O2S — CID 138570733

IUPAC4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1ncc(S)[nH]1
InChIInChI=1S/C10H6F2N2O2S/c11-6-1-4(9-13-3-8(17)14-9)5(10(15)16)2-7(6)12/h1-3,17H,(H,13,14)(H,15,16)
InChIKeyZUUGYFVYWHFNHF-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.34
Rot. Bonds2

About 4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid

4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid (PubChem CID 138570733) has the molecular formula C10H6F2N2O2S and a molecular weight of 256.23 g/mol. Its IUPAC name is 4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid
PubChem CID138570733
Molecular FormulaC10H6F2N2O2S
Molecular Weight256.23 g/mol
Exact Mass256.01
IUPAC Name4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1ncc(S)[nH]1
InChIInChI=1S/C10H6F2N2O2S/c11-6-1-4(9-13-3-8(17)14-9)5(10(15)16)2-7(6)12/h1-3,17H,(H,13,14)(H,15,16)
InChIKeyZUUGYFVYWHFNHF-UHFFFAOYSA-N
XLogP2.34
TPSA65.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid (CID 138570733) is 4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid is O=C(O)c1cc(F)c(F)cc1-c1ncc(S)[nH]1.
What is the InChIKey of 4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid?
The InChIKey is ZUUGYFVYWHFNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O2S/c11-6-1-4(9-13-3-8(17)14-9)5(10(15)16)2-7(6)12/h1-3,17H,(H,13,14)(H,15,16).
What are the key properties of 4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid?
4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid has a molecular weight of 256.23 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid is sourced from PubChem (CID 138570733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).