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

C13H7Br2F5O3S2 — CID 142587795

IUPAC3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)c2cc(Br)cc(S(F)(F)(F)(F)F)c2)c1
InChIInChI=1S/C13H7Br2F5O3S2/c14-8-1-7(13(21)22)2-10(3-8)24(23)11-4-9(15)5-12(6-11)25(16,17,18,19)20/h1-6H,(H,21,22)
InChIKeyKZKSIKCKOFQNJX-UHFFFAOYSA-N
MW530.13 g/mol
LogP6.73
Rot. Bonds4

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

3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid (PubChem CID 142587795) has the molecular formula C13H7Br2F5O3S2 and a molecular weight of 530.13 g/mol. Its IUPAC name is 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid
PubChem CID142587795
Molecular FormulaC13H7Br2F5O3S2
Molecular Weight530.13 g/mol
Exact Mass527.81
IUPAC Name3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)c2cc(Br)cc(S(F)(F)(F)(F)F)c2)c1
InChIInChI=1S/C13H7Br2F5O3S2/c14-8-1-7(13(21)22)2-10(3-8)24(23)11-4-9(15)5-12(6-11)25(16,17,18,19)20/h1-6H,(H,21,22)
InChIKeyKZKSIKCKOFQNJX-UHFFFAOYSA-N
XLogP6.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.13
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoic acid
CID 153207854
3-bromo-5-methylsulfinylbenzoic acid
CID 143859843
3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid
CID 122360931
3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid
CID 66523589
3-bromo-5-(3-bromopropanoyl)benzoic acid
CID 134625471
3-bromo-5-methylbenzoic acid;1-(3-bromo-5-methylphenyl)-2-hydroxyethanone;methanol;thionyl dichloride
CID 159317621
5-sulfinobenzene-1,3-dicarboxylic acid
CID 18521193
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
methyl 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylbenzoate
CID 142587809
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617
3-bromo-5-[difluoro-(4-fluorophenyl)methyl]benzoic acid
CID 156832595
2-(3,5-dibromophenyl)-2-oxoacetic acid
CID 175783678

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid?
The IUPAC name of 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid (CID 142587795) is 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid?
The canonical SMILES for 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid is O=C(O)c1cc(Br)cc(S(=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]sulfinylbenzoic acid?
The InChIKey is KZKSIKCKOFQNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2F5O3S2/c14-8-1-7(13(21)22)2-10(3-8)24(23)11-4-9(15)5-12(6-11)25(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]sulfinylbenzoic acid?
3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid has a molecular weight of 530.13 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]sulfinylbenzoic acid is sourced from PubChem (CID 142587795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).