5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid

C10H10BrFO6S2 — CID 60915571

IUPAC5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C10H10BrFO6S2/c1-19(15,16)2-3-20(17,18)8-5-6(11)4-7(9(8)12)10(13)14/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyVUISQOBDXJSQPW-UHFFFAOYSA-N
MW389.22 g/mol
LogP1.10
Rot. Bonds5

About 5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid

5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid (PubChem CID 60915571) has the molecular formula C10H10BrFO6S2 and a molecular weight of 389.22 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid
PubChem CID60915571
Molecular FormulaC10H10BrFO6S2
Molecular Weight389.22 g/mol
Exact Mass387.91
IUPAC Name5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid
SMILESCS(=O)(=O)CCS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C10H10BrFO6S2/c1-19(15,16)2-3-20(17,18)8-5-6(11)4-7(9(8)12)10(13)14/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyVUISQOBDXJSQPW-UHFFFAOYSA-N
XLogP1.10
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 51.10
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-(2-methylsulfonylethylsulfonyl)benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid (CID 60915571) is 5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid is CS(=O)(=O)CCS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid?
The InChIKey is VUISQOBDXJSQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO6S2/c1-19(15,16)2-3-20(17,18)8-5-6(11)4-7(9(8)12)10(13)14/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid?
5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid has a molecular weight of 389.22 g/mol, XLogP of 1.10, 5 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-(2-methylsulfonylethylsulfonyl)benzoic acid is sourced from PubChem (CID 60915571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).