3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid

C10H11BrFNO4S — CID 146121169

IUPAC3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)NCCF)cc1C(=O)O
InChIInChI=1S/C10H11BrFNO4S/c1-6-8(10(14)15)4-7(5-9(6)11)18(16,17)13-3-2-12/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyAFCYWHSQRHSDRC-UHFFFAOYSA-N
MW340.17 g/mol
LogP1.70
Rot. Bonds5

About 3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid

3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid (PubChem CID 146121169) has the molecular formula C10H11BrFNO4S and a molecular weight of 340.17 g/mol. Its IUPAC name is 3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid
PubChem CID146121169
Molecular FormulaC10H11BrFNO4S
Molecular Weight340.17 g/mol
Exact Mass338.96
IUPAC Name3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)NCCF)cc1C(=O)O
InChIInChI=1S/C10H11BrFNO4S/c1-6-8(10(14)15)4-7(5-9(6)11)18(16,17)13-3-2-12/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyAFCYWHSQRHSDRC-UHFFFAOYSA-N
XLogP1.70
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid (CID 146121169) is 3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid is Cc1c(Br)cc(S(=O)(=O)NCCF)cc1C(=O)O.
What is the InChIKey of 3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is AFCYWHSQRHSDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO4S/c1-6-8(10(14)15)4-7(5-9(6)11)18(16,17)13-3-2-12/h4-5,13H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid?
3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 340.17 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-fluoroethylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 146121169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).