2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid

C14H16Cl3NO5S — CID 59746538

IUPAC2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCCN1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl3NO5S/c15-9-5-11(16)14(12(17)6-9)24(21,22)18-4-2-1-3-10(18)7-23-8-13(19)20/h5-6,10H,1-4,7-8H2,(H,19,20)
InChIKeyPMZBDSVFUHLRMH-UHFFFAOYSA-N
MW416.71 g/mol
LogP3.29
Rot. Bonds6

About 2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid

2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid (PubChem CID 59746538) has the molecular formula C14H16Cl3NO5S and a molecular weight of 416.71 g/mol. Its IUPAC name is 2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
PubChem CID59746538
Molecular FormulaC14H16Cl3NO5S
Molecular Weight416.71 g/mol
Exact Mass414.98
IUPAC Name2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCCN1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl3NO5S/c15-9-5-11(16)14(12(17)6-9)24(21,22)18-4-2-1-3-10(18)7-23-8-13(19)20/h5-6,10H,1-4,7-8H2,(H,19,20)
InChIKeyPMZBDSVFUHLRMH-UHFFFAOYSA-N
XLogP3.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.71
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid (CID 59746538) is 2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid is O=C(O)COCC1CCCCN1S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid?
The InChIKey is PMZBDSVFUHLRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO5S/c15-9-5-11(16)14(12(17)6-9)24(21,22)18-4-2-1-3-10(18)7-23-8-13(19)20/h5-6,10H,1-4,7-8H2,(H,19,20).
What are the key properties of 2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid?
2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid has a molecular weight of 416.71 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 59746538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).