[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C21H33NO5S — CID 100958185

IUPAC[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)OC[C@H](C)O[C@H]2CC(=O)N2)c(C(C)C)c1
InChIInChI=1S/C21H33NO5S/c1-12(2)16-8-17(13(3)4)21(18(9-16)14(5)6)28(24,25)26-11-15(7)27-20-10-19(23)22-20/h8-9,12-15,20H,10-11H2,1-7H3,(H,22,23)/t15-,20-/m0/s1
InChIKeyPTIAEUMIAINHSF-YWZLYKJASA-N
MW411.56 g/mol
LogP4.01
Rot. Bonds9

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

[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 100958185) has the molecular formula C21H33NO5S and a molecular weight of 411.56 g/mol. Its IUPAC name is [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID100958185
Molecular FormulaC21H33NO5S
Molecular Weight411.56 g/mol
Exact Mass411.21
IUPAC Name[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)OC[C@H](C)O[C@H]2CC(=O)N2)c(C(C)C)c1
InChIInChI=1S/C21H33NO5S/c1-12(2)16-8-17(13(3)4)21(18(9-16)14(5)6)28(24,25)26-11-15(7)27-20-10-19(23)22-20/h8-9,12-15,20H,10-11H2,1-7H3,(H,22,23)/t15-,20-/m0/s1
InChIKeyPTIAEUMIAINHSF-YWZLYKJASA-N
XLogP4.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 100958185) is [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)OC[C@H](C)O[C@H]2CC(=O)N2)c(C(C)C)c1.
What is the InChIKey of [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is PTIAEUMIAINHSF-YWZLYKJASA-N. The full InChI is InChI=1S/C21H33NO5S/c1-12(2)16-8-17(13(3)4)21(18(9-16)14(5)6)28(24,25)26-11-15(7)27-20-10-19(23)22-20/h8-9,12-15,20H,10-11H2,1-7H3,(H,22,23)/t15-,20-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 411.56 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-4-oxoazetidin-2-yl]oxypropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 100958185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).