4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid

C11H13BrFNO4S — CID 114266946

IUPAC4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCCCF)c1Br
InChIInChI=1S/C11H13BrFNO4S/c1-7-5-8(11(15)16)6-9(10(7)12)19(17,18)14-4-2-3-13/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyPXJUIWYAKFADOF-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.09
Rot. Bonds6

About 4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid

4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid (PubChem CID 114266946) has the molecular formula C11H13BrFNO4S and a molecular weight of 354.20 g/mol. Its IUPAC name is 4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid
PubChem CID114266946
Molecular FormulaC11H13BrFNO4S
Molecular Weight354.20 g/mol
Exact Mass352.97
IUPAC Name4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCCCF)c1Br
InChIInChI=1S/C11H13BrFNO4S/c1-7-5-8(11(15)16)6-9(10(7)12)19(17,18)14-4-2-3-13/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyPXJUIWYAKFADOF-UHFFFAOYSA-N
XLogP2.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid?
The IUPAC name of 4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid (CID 114266946) is 4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCCCF)c1Br.
What is the InChIKey of 4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid?
The InChIKey is PXJUIWYAKFADOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S/c1-7-5-8(11(15)16)6-9(10(7)12)19(17,18)14-4-2-3-13/h5-6,14H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid?
4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid is sourced from PubChem (CID 114266946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).