4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid

C15H8Br2F6O6S2 — CID 123998633

IUPAC4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)c(Cc2c(Br)ccc(S(=O)(=O)O)c2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C15H8Br2F6O6S2/c16-8-1-3-10(30(24,25)26)12(14(18,19)20)6(8)5-7-9(17)2-4-11(31(27,28)29)13(7)15(21,22)23/h1-4H,5H2,(H,24,25,26)(H,27,28,29)
InChIKeyWXYHARFGJPXCJV-UHFFFAOYSA-N
MW622.15 g/mol
LogP5.33
Rot. Bonds4

About 4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid

4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid (PubChem CID 123998633) has the molecular formula C15H8Br2F6O6S2 and a molecular weight of 622.15 g/mol. Its IUPAC name is 4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid
PubChem CID123998633
Molecular FormulaC15H8Br2F6O6S2
Molecular Weight622.15 g/mol
Exact Mass619.80
IUPAC Name4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)c(Cc2c(Br)ccc(S(=O)(=O)O)c2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C15H8Br2F6O6S2/c16-8-1-3-10(30(24,25)26)12(14(18,19)20)6(8)5-7-9(17)2-4-11(31(27,28)29)13(7)15(21,22)23/h1-4H,5H2,(H,24,25,26)(H,27,28,29)
InChIKeyWXYHARFGJPXCJV-UHFFFAOYSA-N
XLogP5.33
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.15
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Bromonaphthalene-1-sulfonic acid
CID 12087380
[4-Bromo-2-(trifluoromethyl)phenyl]sulfonyloxymethyl 4-bromo-2-(trifluoromethyl)benzenesulfonate
CID 87942451
4-Bromo-3-[(2-bromo-3,6-difluoro-5-sulfophenyl)methyl]-2,5-difluorobenzenesulfonic acid
CID 123658401
2-(2-Bromophenyl)-3-(3,3,3-trifluoroprop-1-enyl)benzenesulfonamide
CID 176729556
4-Bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid
CID 57372260
4-Bromo-2,3-bis(trifluoromethyl)benzenesulfonamide
CID 118854582
4-Bromo-2,3-bis(trifluoromethyl)benzenesulfonyl chloride
CID 134617575
4-Bromo-3-[[6-bromo-3-sulfonato-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonate
CID 152343653
4-Bromo-2-(5-bromo-2-sulfophenyl)benzenesulfonic acid
CID 87443716
4-Bromo-3-(2-bromophenyl)benzenesulfonic acid
CID 87740694
CID 88017465
CID 88017465
4-Bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate
CID 118213963

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid (CID 123998633) is 4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(Br)c(Cc2c(Br)ccc(S(=O)(=O)O)c2C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is WXYHARFGJPXCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2F6O6S2/c16-8-1-3-10(30(24,25)26)12(14(18,19)20)6(8)5-7-9(17)2-4-11(31(27,28)29)13(7)15(21,22)23/h1-4H,5H2,(H,24,25,26)(H,27,28,29).
What are the key properties of 4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid?
4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 622.15 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 123998633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).