(4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine

C18H21BINO5S — CID 87717445

IUPAC(4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine
SMILESO=Cc1ccc(B(O)O)cc1.O=S(=O)(c1ccc(I)cc1)N1CCCCC1
InChIInChI=1S/C11H14INO2S.C7H7BO3/c12-10-4-6-11(7-5-10)16(14,15)13-8-2-1-3-9-13;9-5-6-1-3-7(4-2-6)8(10)11/h4-7H,1-3,8-9H2;1-5,10-11H
InChIKeyILTLKFOOBLHWDF-UHFFFAOYSA-N
MW501.15 g/mol
LogP1.64
Rot. Bonds4

About (4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine

(4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine (PubChem CID 87717445) has the molecular formula C18H21BINO5S and a molecular weight of 501.15 g/mol. Its IUPAC name is (4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine
PubChem CID87717445
Molecular FormulaC18H21BINO5S
Molecular Weight501.15 g/mol
Exact Mass501.03
IUPAC Name(4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine
SMILESO=Cc1ccc(B(O)O)cc1.O=S(=O)(c1ccc(I)cc1)N1CCCCC1
InChIInChI=1S/C11H14INO2S.C7H7BO3/c12-10-4-6-11(7-5-10)16(14,15)13-8-2-1-3-9-13;9-5-6-1-3-7(4-2-6)8(10)11/h4-7H,1-3,8-9H2;1-5,10-11H
InChIKeyILTLKFOOBLHWDF-UHFFFAOYSA-N
XLogP1.64
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.15
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 87405154
4-(3-hydroxypiperidin-1-yl)sulfonylbenzaldehyde
CID 146636211
4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde
CID 155923738
4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 1433317
2-hydroxy-5-(4-piperidin-1-ylsulfonylphenyl)benzaldehyde
CID 53220683
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
1-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16645259
1-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylpyrrolidine
CID 126478456
(3S)-1-(4-iodophenyl)sulfonylpiperidin-3-ol
CID 71654100
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(4-piperidin-1-ylsulfonylphenyl)phosphane
CID 142954366
[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid
CID 75486095

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine?
The IUPAC name of (4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine (CID 87717445) is (4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine.
What is the SMILES notation for (4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine?
The canonical SMILES for (4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine is O=Cc1ccc(B(O)O)cc1.O=S(=O)(c1ccc(I)cc1)N1CCCCC1.
What is the InChIKey of (4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine?
The InChIKey is ILTLKFOOBLHWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO2S.C7H7BO3/c12-10-4-6-11(7-5-10)16(14,15)13-8-2-1-3-9-13;9-5-6-1-3-7(4-2-6)8(10)11/h4-7H,1-3,8-9H2;1-5,10-11H.
What are the key properties of (4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine?
(4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine has a molecular weight of 501.15 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl)boronic acid;1-(4-iodophenyl)sulfonylpiperidine is sourced from PubChem (CID 87717445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).