5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid

C14H8BrF3O4S — CID 164513688

IUPAC5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(Br)ccc1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8BrF3O4S/c15-9-4-5-12(11(7-9)13(19)20)23(21,22)10-3-1-2-8(6-10)14(16,17)18/h1-7H,(H,19,20)
InChIKeyNNDUVSBVIYLCSB-UHFFFAOYSA-N
MW409.18 g/mol
LogP4.00
Rot. Bonds3

About 5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid

5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid (PubChem CID 164513688) has the molecular formula C14H8BrF3O4S and a molecular weight of 409.18 g/mol. Its IUPAC name is 5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid
PubChem CID164513688
Molecular FormulaC14H8BrF3O4S
Molecular Weight409.18 g/mol
Exact Mass407.93
IUPAC Name5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(Br)ccc1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8BrF3O4S/c15-9-4-5-12(11(7-9)13(19)20)23(21,22)10-3-1-2-8(6-10)14(16,17)18/h1-7H,(H,19,20)
InChIKeyNNDUVSBVIYLCSB-UHFFFAOYSA-N
XLogP4.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.18
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid
CID 175115422
2,4-dibromo-1-(3-bromophenyl)sulfonylbenzene
CID 101290811
2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid
CID 81218082
2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61263607
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
N-(3-bromophenyl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
CID 123900424
N-[2-(2,2-dimethylpropanoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 135058672
potassium [3-(trifluoromethyl)phenyl]sulfonylazanide
CID 131721326
CID 70262336
CID 70262336
2-(3-bromophenyl)-2,2-difluoroacetic acid
CID 28740330
2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
CID 140639015

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid?
The IUPAC name of 5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid (CID 164513688) is 5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid.
What is the SMILES notation for 5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid?
The canonical SMILES for 5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid is O=C(O)c1cc(Br)ccc1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid?
The InChIKey is NNDUVSBVIYLCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3O4S/c15-9-4-5-12(11(7-9)13(19)20)23(21,22)10-3-1-2-8(6-10)14(16,17)18/h1-7H,(H,19,20).
What are the key properties of 5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid?
5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid has a molecular weight of 409.18 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid is sourced from PubChem (CID 164513688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).