4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde

C13H16ClNO4S — CID 130254720

IUPAC4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde
SMILESCC1(O)CCN(S(=O)(=O)c2cc(C=O)ccc2Cl)CC1
InChIInChI=1S/C13H16ClNO4S/c1-13(17)4-6-15(7-5-13)20(18,19)12-8-10(9-16)2-3-11(12)14/h2-3,8-9,17H,4-7H2,1H3
InChIKeyIJODRPWEQMSWKZ-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.69
Rot. Bonds3

About 4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde

4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde (PubChem CID 130254720) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde.

Molecular Properties

Compound Name4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde
PubChem CID130254720
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde
SMILESCC1(O)CCN(S(=O)(=O)c2cc(C=O)ccc2Cl)CC1
InChIInChI=1S/C13H16ClNO4S/c1-13(17)4-6-15(7-5-13)20(18,19)12-8-10(9-16)2-3-11(12)14/h2-3,8-9,17H,4-7H2,1H3
InChIKeyIJODRPWEQMSWKZ-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde?
The IUPAC name of 4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde (CID 130254720) is 4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde.
What is the SMILES notation for 4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde?
The canonical SMILES for 4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde is CC1(O)CCN(S(=O)(=O)c2cc(C=O)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde?
The InChIKey is IJODRPWEQMSWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-13(17)4-6-15(7-5-13)20(18,19)12-8-10(9-16)2-3-11(12)14/h2-3,8-9,17H,4-7H2,1H3.
What are the key properties of 4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde?
4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde has a molecular weight of 317.79 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde is sourced from PubChem (CID 130254720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).