2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid

C14H12Br3NO6S2 — CID 164820158

IUPAC2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid
SMILESNOC(c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C14H12Br3NO6S2/c15-14(16,17)25(19,20)10-5-3-4-9(8-10)13(24-18)11-6-1-2-7-12(11)26(21,22)23/h1-8,13H,18H2,(H,21,22,23)
InChIKeyCTPWIBWSZWHZRN-UHFFFAOYSA-N
MW594.10 g/mol
LogP3.48
Rot. Bonds5

About 2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid

2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid (PubChem CID 164820158) has the molecular formula C14H12Br3NO6S2 and a molecular weight of 594.10 g/mol. Its IUPAC name is 2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid
PubChem CID164820158
Molecular FormulaC14H12Br3NO6S2
Molecular Weight594.10 g/mol
Exact Mass590.77
IUPAC Name2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid
SMILESNOC(c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C14H12Br3NO6S2/c15-14(16,17)25(19,20)10-5-3-4-9(8-10)13(24-18)11-6-1-2-7-12(11)26(21,22)23/h1-8,13H,18H2,(H,21,22,23)
InChIKeyCTPWIBWSZWHZRN-UHFFFAOYSA-N
XLogP3.48
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.10
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid (CID 164820158) is 2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid is NOC(c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid?
The InChIKey is CTPWIBWSZWHZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br3NO6S2/c15-14(16,17)25(19,20)10-5-3-4-9(8-10)13(24-18)11-6-1-2-7-12(11)26(21,22)23/h1-8,13H,18H2,(H,21,22,23).
What are the key properties of 2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid?
2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid has a molecular weight of 594.10 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 164820158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).