4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid

C22H32Br3N3O5S2 — CID 22887819

IUPAC4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCc1nnc(S(=O)(=O)C(Br)(Br)Br)n1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H32Br3N3O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-26-27-21(34(29,30)22(23,24)25)28(20)18-14-16-19(17-15-18)35(31,32)33/h14-17H,2-13H2,1H3,(H,31,32,33)
InChIKeyMKKRWIGKJHBIQE-UHFFFAOYSA-N
MW722.36 g/mol
LogP6.94
Rot. Bonds15

About 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid

4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid (PubChem CID 22887819) has the molecular formula C22H32Br3N3O5S2 and a molecular weight of 722.36 g/mol. Its IUPAC name is 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid
PubChem CID22887819
Molecular FormulaC22H32Br3N3O5S2
Molecular Weight722.36 g/mol
Exact Mass718.93
IUPAC Name4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCc1nnc(S(=O)(=O)C(Br)(Br)Br)n1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H32Br3N3O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-26-27-21(34(29,30)22(23,24)25)28(20)18-14-16-19(17-15-18)35(31,32)33/h14-17H,2-13H2,1H3,(H,31,32,33)
InChIKeyMKKRWIGKJHBIQE-UHFFFAOYSA-N
XLogP6.94
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.36
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
sodium 5-sulfo-2-tridecylphenolate
CID 101301489
4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 54373489
benzenesulfonic acid;nonane
CID 158294552
4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 95704899
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid?
The IUPAC name of 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid (CID 22887819) is 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid?
The canonical SMILES for 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid is CCCCCCCCCCCCCc1nnc(S(=O)(=O)C(Br)(Br)Br)n1-c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid?
The InChIKey is MKKRWIGKJHBIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Br3N3O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-26-27-21(34(29,30)22(23,24)25)28(20)18-14-16-19(17-15-18)35(31,32)33/h14-17H,2-13H2,1H3,(H,31,32,33).
What are the key properties of 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid?
4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid has a molecular weight of 722.36 g/mol, XLogP of 6.94, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid is sourced from PubChem (CID 22887819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).