3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid

C14H11BrFNO4S — CID 164675171

IUPAC3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Br)c(F)c2C(=O)O)cc1
InChIInChI=1S/C14H11BrFNO4S/c1-8-2-4-9(5-3-8)22(20,21)17-11-7-6-10(15)13(16)12(11)14(18)19/h2-7,17H,1H3,(H,18,19)
InChIKeyVMBSBYHCAHCHHC-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.40
Rot. Bonds4

About 3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid

3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 164675171) has the molecular formula C14H11BrFNO4S and a molecular weight of 388.21 g/mol. Its IUPAC name is 3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID164675171
Molecular FormulaC14H11BrFNO4S
Molecular Weight388.21 g/mol
Exact Mass386.96
IUPAC Name3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Br)c(F)c2C(=O)O)cc1
InChIInChI=1S/C14H11BrFNO4S/c1-8-2-4-9(5-3-8)22(20,21)17-11-7-6-10(15)13(16)12(11)14(18)19/h2-7,17H,1H3,(H,18,19)
InChIKeyVMBSBYHCAHCHHC-UHFFFAOYSA-N
XLogP3.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 164675171) is 3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(Br)c(F)c2C(=O)O)cc1.
What is the InChIKey of 3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is VMBSBYHCAHCHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO4S/c1-8-2-4-9(5-3-8)22(20,21)17-11-7-6-10(15)13(16)12(11)14(18)19/h2-7,17H,1H3,(H,18,19).
What are the key properties of 3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid?
3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 388.21 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 164675171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).