[(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C24H33NO6S — CID 23660571

IUPAC[(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)OC[C@H](O[C@@H]2CC(=O)N2)c2ccco2)c(C(C)C)c1
InChIInChI=1S/C24H33NO6S/c1-14(2)17-10-18(15(3)4)24(19(11-17)16(5)6)32(27,28)30-13-21(20-8-7-9-29-20)31-23-12-22(26)25-23/h7-11,14-16,21,23H,12-13H2,1-6H3,(H,25,26)/t21-,23+/m0/s1
InChIKeyNECFNLWPWMITOP-JTHBVZDNSA-N
MW463.60 g/mol
LogP4.96
Rot. Bonds10

About [(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 23660571) has the molecular formula C24H33NO6S and a molecular weight of 463.60 g/mol. Its IUPAC name is [(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID23660571
Molecular FormulaC24H33NO6S
Molecular Weight463.60 g/mol
Exact Mass463.20
IUPAC Name[(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)OC[C@H](O[C@@H]2CC(=O)N2)c2ccco2)c(C(C)C)c1
InChIInChI=1S/C24H33NO6S/c1-14(2)17-10-18(15(3)4)24(19(11-17)16(5)6)32(27,28)30-13-21(20-8-7-9-29-20)31-23-12-22(26)25-23/h7-11,14-16,21,23H,12-13H2,1-6H3,(H,25,26)/t21-,23+/m0/s1
InChIKeyNECFNLWPWMITOP-JTHBVZDNSA-N
XLogP4.96
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 23660571) is [(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)OC[C@H](O[C@@H]2CC(=O)N2)c2ccco2)c(C(C)C)c1.
What is the InChIKey of [(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is NECFNLWPWMITOP-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H33NO6S/c1-14(2)17-10-18(15(3)4)24(19(11-17)16(5)6)32(27,28)30-13-21(20-8-7-9-29-20)31-23-12-22(26)25-23/h7-11,14-16,21,23H,12-13H2,1-6H3,(H,25,26)/t21-,23+/m0/s1.
What are the key properties of [(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 463.60 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(furan-2-yl)-2-[(2R)-4-oxoazetidin-2-yl]oxyethyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 23660571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).