2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid

C18H11BrF3NO5S2 — CID 72725060

IUPAC2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccccc2C(F)(F)F)cc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C18H11BrF3NO5S2/c19-15-7-8-16(29-15)30(26,27)23-13-9-10(5-6-11(13)17(24)25)28-14-4-2-1-3-12(14)18(20,21)22/h1-9,23H,(H,24,25)
InChIKeyVAIJOJWYOYWYGN-UHFFFAOYSA-N
MW522.32 g/mol
LogP5.82
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid

2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 72725060) has the molecular formula C18H11BrF3NO5S2 and a molecular weight of 522.32 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID72725060
Molecular FormulaC18H11BrF3NO5S2
Molecular Weight522.32 g/mol
Exact Mass520.92
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccccc2C(F)(F)F)cc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C18H11BrF3NO5S2/c19-15-7-8-16(29-15)30(26,27)23-13-9-10(5-6-11(13)17(24)25)28-14-4-2-1-3-12(14)18(20,21)22/h1-9,23H,(H,24,25)
InChIKeyVAIJOJWYOYWYGN-UHFFFAOYSA-N
XLogP5.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.32
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid (CID 72725060) is 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccccc2C(F)(F)F)cc1NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is VAIJOJWYOYWYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3NO5S2/c19-15-7-8-16(29-15)30(26,27)23-13-9-10(5-6-11(13)17(24)25)28-14-4-2-1-3-12(14)18(20,21)22/h1-9,23H,(H,24,25).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid?
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 522.32 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-[2-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 72725060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).