2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid

C15H12Br4O6S2 — CID 88790950

IUPAC2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid
SMILESCC(C)(c1cc(Br)c(S(=O)(=O)O)c(Br)c1)c1cc(Br)c(S(=O)(=O)O)c(Br)c1
InChIInChI=1S/C15H12Br4O6S2/c1-15(2,7-3-9(16)13(10(17)4-7)26(20,21)22)8-5-11(18)14(12(19)6-8)27(23,24)25/h3-6H,1-2H3,(H,20,21,22)(H,23,24,25)
InChIKeyVAAVHHKJICWVHN-UHFFFAOYSA-N
MW672.00 g/mol
LogP5.56
Rot. Bonds4

About 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid

2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid (PubChem CID 88790950) has the molecular formula C15H12Br4O6S2 and a molecular weight of 672.00 g/mol. Its IUPAC name is 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid
PubChem CID88790950
Molecular FormulaC15H12Br4O6S2
Molecular Weight672.00 g/mol
Exact Mass667.68
IUPAC Name2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid
SMILESCC(C)(c1cc(Br)c(S(=O)(=O)O)c(Br)c1)c1cc(Br)c(S(=O)(=O)O)c(Br)c1
InChIInChI=1S/C15H12Br4O6S2/c1-15(2,7-3-9(16)13(10(17)4-7)26(20,21)22)8-5-11(18)14(12(19)6-8)27(23,24)25/h3-6H,1-2H3,(H,20,21,22)(H,23,24,25)
InChIKeyVAAVHHKJICWVHN-UHFFFAOYSA-N
XLogP5.56
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.00
LogP ≤ 55.56
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

2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol;propane
CID 161440425
disodium;2,6-dibromo-4-[2-(3,5-dibromo-4-oxidophenyl)propan-2-yl]phenolate
CID 90473794
potassium;hydride;2-hydroxy-5-[2-(4-hydroxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid
CID 173416926
3-bromo-5-[2-(3-bromo-5-formyl-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzaldehyde
CID 86053223
2-bromo-4,6-difluorobenzenesulfonic acid
CID 87704904
2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid
CID 57148231
CID 131880702
CID 131880702
3-bromo-4-tert-butylbenzenesulfonic acid
CID 58734579
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]benzoic acid;4-(4-hydroxyphenyl)sulfonylbenzoic acid
CID 158563691
2,4-dihydroxybenzene-1,3,5-trisulfonic acid
CID 14197006
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid?
The IUPAC name of 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid (CID 88790950) is 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid?
The canonical SMILES for 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid is CC(C)(c1cc(Br)c(S(=O)(=O)O)c(Br)c1)c1cc(Br)c(S(=O)(=O)O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid?
The InChIKey is VAAVHHKJICWVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br4O6S2/c1-15(2,7-3-9(16)13(10(17)4-7)26(20,21)22)8-5-11(18)14(12(19)6-8)27(23,24)25/h3-6H,1-2H3,(H,20,21,22)(H,23,24,25).
What are the key properties of 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid?
2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid has a molecular weight of 672.00 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfophenyl)propan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 88790950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).