4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid

C13H6Br2F4O6S2 — CID 123658401

IUPAC4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(F)c(Br)c(Cc2c(F)c(S(=O)(=O)O)cc(F)c2Br)c1F
InChIInChI=1S/C13H6Br2F4O6S2/c14-10-4(12(18)8(2-6(10)16)26(20,21)22)1-5-11(15)7(17)3-9(13(5)19)27(23,24)25/h2-3H,1H2,(H,20,21,22)(H,23,24,25)
InChIKeyYZSGXGAZUHVHKG-UHFFFAOYSA-N
MW558.12 g/mol
LogP3.85
Rot. Bonds4

About 4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid

4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid (PubChem CID 123658401) has the molecular formula C13H6Br2F4O6S2 and a molecular weight of 558.12 g/mol. Its IUPAC name is 4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid
PubChem CID123658401
Molecular FormulaC13H6Br2F4O6S2
Molecular Weight558.12 g/mol
Exact Mass555.79
IUPAC Name4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(F)c(Br)c(Cc2c(F)c(S(=O)(=O)O)cc(F)c2Br)c1F
InChIInChI=1S/C13H6Br2F4O6S2/c14-10-4(12(18)8(2-6(10)16)26(20,21)22)1-5-11(15)7(17)3-9(13(5)19)27(23,24)25/h2-3H,1H2,(H,20,21,22)(H,23,24,25)
InChIKeyYZSGXGAZUHVHKG-UHFFFAOYSA-N
XLogP3.85
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.12
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid?
The IUPAC name of 4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid (CID 123658401) is 4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid.
What is the SMILES notation for 4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid?
The canonical SMILES for 4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid is O=S(=O)(O)c1cc(F)c(Br)c(Cc2c(F)c(S(=O)(=O)O)cc(F)c2Br)c1F.
What is the InChIKey of 4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid?
The InChIKey is YZSGXGAZUHVHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2F4O6S2/c14-10-4(12(18)8(2-6(10)16)26(20,21)22)1-5-11(15)7(17)3-9(13(5)19)27(23,24)25/h2-3H,1H2,(H,20,21,22)(H,23,24,25).
What are the key properties of 4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid?
4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid has a molecular weight of 558.12 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid is sourced from PubChem (CID 123658401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).