3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid

C13H7Br2F5O4S2 — CID 153207854

IUPAC3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)c2cc(Br)cc(S(F)(F)(F)(F)F)c2)c1
InChIInChI=1S/C13H7Br2F5O4S2/c14-8-1-7(13(21)22)2-10(3-8)25(23,24)11-4-9(15)5-12(6-11)26(16,17,18,19)20/h1-6H,(H,21,22)
InChIKeyWLEPUSUIMFAZIB-UHFFFAOYSA-N
MW546.13 g/mol
LogP6.40
Rot. Bonds4

About 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid

3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid (PubChem CID 153207854) has the molecular formula C13H7Br2F5O4S2 and a molecular weight of 546.13 g/mol. Its IUPAC name is 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid
PubChem CID153207854
Molecular FormulaC13H7Br2F5O4S2
Molecular Weight546.13 g/mol
Exact Mass543.81
IUPAC Name3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)c2cc(Br)cc(S(F)(F)(F)(F)F)c2)c1
InChIInChI=1S/C13H7Br2F5O4S2/c14-8-1-7(13(21)22)2-10(3-8)25(23,24)11-4-9(15)5-12(6-11)26(16,17,18,19)20/h1-6H,(H,21,22)
InChIKeyWLEPUSUIMFAZIB-UHFFFAOYSA-N
XLogP6.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.13
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid?
The IUPAC name of 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid (CID 153207854) is 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid?
The canonical SMILES for 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid is O=C(O)c1cc(Br)cc(S(=O)(=O)c2cc(Br)cc(S(F)(F)(F)(F)F)c2)c1.
What is the InChIKey of 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid?
The InChIKey is WLEPUSUIMFAZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2F5O4S2/c14-8-1-7(13(21)22)2-10(3-8)25(23,24)11-4-9(15)5-12(6-11)26(16,17,18,19)20/h1-6H,(H,21,22).
What are the key properties of 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid?
3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid has a molecular weight of 546.13 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid is sourced from PubChem (CID 153207854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).