6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde

C21H17ClO6S — CID 153226929

IUPAC6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde
SMILESO=Cc1oc(CCS(=O)(=O)c2cccc(Cl)c2)cc(=O)c1OCc1ccccc1
InChIInChI=1S/C21H17ClO6S/c22-16-7-4-8-18(11-16)29(25,26)10-9-17-12-19(24)21(20(13-23)28-17)27-14-15-5-2-1-3-6-15/h1-8,11-13H,9-10,14H2
InChIKeyWOUDQRNNMDRGBG-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.70
Rot. Bonds8

About 6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde

6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde (PubChem CID 153226929) has the molecular formula C21H17ClO6S and a molecular weight of 432.88 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde
PubChem CID153226929
Molecular FormulaC21H17ClO6S
Molecular Weight432.88 g/mol
Exact Mass432.04
IUPAC Name6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde
SMILESO=Cc1oc(CCS(=O)(=O)c2cccc(Cl)c2)cc(=O)c1OCc1ccccc1
InChIInChI=1S/C21H17ClO6S/c22-16-7-4-8-18(11-16)29(25,26)10-9-17-12-19(24)21(20(13-23)28-17)27-14-15-5-2-1-3-6-15/h1-8,11-13H,9-10,14H2
InChIKeyWOUDQRNNMDRGBG-UHFFFAOYSA-N
XLogP3.70
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde
CID 12011187
3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide
CID 86725722
2-[2-(3-chlorophenyl)sulfonylethyl]aniline
CID 55101756
2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one
CID 18428308
3,5-dibromo-4-[(3-chlorophenyl)methoxy]benzaldehyde
CID 4770151
3-(3-chlorophenyl)sulfonylpropan-1-amine
CID 28753143
N-benzyl-3-(3-chlorophenyl)sulfonyl-N-methylpropanamide
CID 110409524
3-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 26948501
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245
5-bromo-2-[(3-chlorophenyl)methoxy]-3-methylbenzaldehyde
CID 112620679
N-benzyl-3-chlorobenzenesulfonamide
CID 2405255
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate
CID 84563806

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde?
The IUPAC name of 6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde (CID 153226929) is 6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde.
What is the SMILES notation for 6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde?
The canonical SMILES for 6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde is O=Cc1oc(CCS(=O)(=O)c2cccc(Cl)c2)cc(=O)c1OCc1ccccc1.
What is the InChIKey of 6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde?
The InChIKey is WOUDQRNNMDRGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO6S/c22-16-7-4-8-18(11-16)29(25,26)10-9-17-12-19(24)21(20(13-23)28-17)27-14-15-5-2-1-3-6-15/h1-8,11-13H,9-10,14H2.
What are the key properties of 6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde?
6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde has a molecular weight of 432.88 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)sulfonylethyl]-4-oxo-3-phenylmethoxypyran-2-carbaldehyde is sourced from PubChem (CID 153226929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).