2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid

C13H13FN2O4S — CID 61493619

IUPAC2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid
SMILESCc1nccn1CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H13FN2O4S/c1-9-15-4-5-16(9)6-7-21(19,20)10-2-3-12(14)11(8-10)13(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyCYMISIJHUYAWEM-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.50
Rot. Bonds5

About 2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid

2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid (PubChem CID 61493619) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid
PubChem CID61493619
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid
SMILESCc1nccn1CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H13FN2O4S/c1-9-15-4-5-16(9)6-7-21(19,20)10-2-3-12(14)11(8-10)13(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyCYMISIJHUYAWEM-UHFFFAOYSA-N
XLogP1.50
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid (CID 61493619) is 2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid is Cc1nccn1CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid?
The InChIKey is CYMISIJHUYAWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-9-15-4-5-16(9)6-7-21(19,20)10-2-3-12(14)11(8-10)13(17)18/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid?
2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid has a molecular weight of 312.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 61493619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).