2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid

C12H10F2N2O4S — CID 43140926

IUPAC2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)CCn2ccnc2)c1F
InChIInChI=1S/C12H10F2N2O4S/c13-8-1-2-9(11(14)10(8)12(17)18)21(19,20)6-5-16-4-3-15-7-16/h1-4,7H,5-6H2,(H,17,18)
InChIKeyPMWNJZUZFUUUDY-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.33
Rot. Bonds5

About 2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid

2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid (PubChem CID 43140926) has the molecular formula C12H10F2N2O4S and a molecular weight of 316.29 g/mol. Its IUPAC name is 2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid
PubChem CID43140926
Molecular FormulaC12H10F2N2O4S
Molecular Weight316.29 g/mol
Exact Mass316.03
IUPAC Name2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)CCn2ccnc2)c1F
InChIInChI=1S/C12H10F2N2O4S/c13-8-1-2-9(11(14)10(8)12(17)18)21(19,20)6-5-16-4-3-15-7-16/h1-4,7H,5-6H2,(H,17,18)
InChIKeyPMWNJZUZFUUUDY-UHFFFAOYSA-N
XLogP1.33
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid?
The IUPAC name of 2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid (CID 43140926) is 2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid?
The canonical SMILES for 2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid is O=C(O)c1c(F)ccc(S(=O)(=O)CCn2ccnc2)c1F.
What is the InChIKey of 2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid?
The InChIKey is PMWNJZUZFUUUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O4S/c13-8-1-2-9(11(14)10(8)12(17)18)21(19,20)6-5-16-4-3-15-7-16/h1-4,7H,5-6H2,(H,17,18).
What are the key properties of 2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid?
2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid has a molecular weight of 316.29 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(2-imidazol-1-ylethylsulfonyl)benzoic acid is sourced from PubChem (CID 43140926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).