[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate

C19H13Br2NO3S — CID 126216804

IUPAC[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H13Br2NO3S/c20-15-11-14(13-22-16-7-3-1-4-8-16)19(18(21)12-15)25-26(23,24)17-9-5-2-6-10-17/h1-13H/b22-13+
InChIKeyLROGZYLADXLNNJ-LPYMAVHISA-N
MW495.19 g/mol
LogP5.73
Rot. Bonds5

About [2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate

[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate (PubChem CID 126216804) has the molecular formula C19H13Br2NO3S and a molecular weight of 495.19 g/mol. Its IUPAC name is [2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate
PubChem CID126216804
Molecular FormulaC19H13Br2NO3S
Molecular Weight495.19 g/mol
Exact Mass492.90
IUPAC Name[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H13Br2NO3S/c20-15-11-14(13-22-16-7-3-1-4-8-16)19(18(21)12-15)25-26(23,24)17-9-5-2-6-10-17/h1-13H/b22-13+
InChIKeyLROGZYLADXLNNJ-LPYMAVHISA-N
XLogP5.73
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.19
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2,4-dibromo-6-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126218700
[2,4-dibromo-6-[(4-methoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223634
[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223317
[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126218382
[2-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219717
[2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219487
1-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-N-phenylmethanimine
CID 126223338
(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
CID 4770111
1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone
CID 5186013
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate
CID 126079594
2,4-dibromo-6-[[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenol
CID 4655751
[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126217888

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate?
The IUPAC name of [2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate (CID 126216804) is [2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate.
What is the SMILES notation for [2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate?
The canonical SMILES for [2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate is O=S(=O)(Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1)c1ccccc1.
What is the InChIKey of [2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate?
The InChIKey is LROGZYLADXLNNJ-LPYMAVHISA-N. The full InChI is InChI=1S/C19H13Br2NO3S/c20-15-11-14(13-22-16-7-3-1-4-8-16)19(18(21)12-15)25-26(23,24)17-9-5-2-6-10-17/h1-13H/b22-13+.
What are the key properties of [2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate?
[2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate has a molecular weight of 495.19 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-(phenyliminomethyl)phenyl] benzenesulfonate is sourced from PubChem (CID 126216804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).