5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid

C12H10BrFN2O4S — CID 82858121

IUPAC5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
SMILESCn1ccc(CS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)n1
InChIInChI=1S/C12H10BrFN2O4S/c1-16-3-2-8(15-16)6-21(19,20)10-5-7(13)4-9(11(10)14)12(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyOATOUJQOBNEQQH-UHFFFAOYSA-N
MW377.19 g/mol
LogP1.99
Rot. Bonds4

About 5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid

5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid (PubChem CID 82858121) has the molecular formula C12H10BrFN2O4S and a molecular weight of 377.19 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
PubChem CID82858121
Molecular FormulaC12H10BrFN2O4S
Molecular Weight377.19 g/mol
Exact Mass375.95
IUPAC Name5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
SMILESCn1ccc(CS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)n1
InChIInChI=1S/C12H10BrFN2O4S/c1-16-3-2-8(15-16)6-21(19,20)10-5-7(13)4-9(11(10)14)12(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyOATOUJQOBNEQQH-UHFFFAOYSA-N
XLogP1.99
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid (CID 82858121) is 5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid is Cn1ccc(CS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)n1.
What is the InChIKey of 5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
The InChIKey is OATOUJQOBNEQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O4S/c1-16-3-2-8(15-16)6-21(19,20)10-5-7(13)4-9(11(10)14)12(17)18/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid?
5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid has a molecular weight of 377.19 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 82858121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).