(4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide

C10H11N3O4S — CID 10468285

IUPAC(4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide
SMILES[N-]=[N+]=N[C@@H](Cc1ccccc1)[C@H]1COS(=O)(=O)O1
InChIInChI=1S/C10H11N3O4S/c11-13-12-9(6-8-4-2-1-3-5-8)10-7-16-18(14,15)17-10/h1-5,9-10H,6-7H2/t9-,10+/m0/s1
InChIKeyQBHWRFJQFRFYNJ-VHSXEESVSA-N
MW269.28 g/mol
LogP1.57
Rot. Bonds4

About (4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide

(4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 10468285) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is (4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name(4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID10468285
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name(4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide
SMILES[N-]=[N+]=N[C@@H](Cc1ccccc1)[C@H]1COS(=O)(=O)O1
InChIInChI=1S/C10H11N3O4S/c11-13-12-9(6-8-4-2-1-3-5-8)10-7-16-18(14,15)17-10/h1-5,9-10H,6-7H2/t9-,10+/m0/s1
InChIKeyQBHWRFJQFRFYNJ-VHSXEESVSA-N
XLogP1.57
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of (4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide (CID 10468285) is (4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for (4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for (4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide is [N-]=[N+]=N[C@@H](Cc1ccccc1)[C@H]1COS(=O)(=O)O1.
What is the InChIKey of (4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is QBHWRFJQFRFYNJ-VHSXEESVSA-N. The full InChI is InChI=1S/C10H11N3O4S/c11-13-12-9(6-8-4-2-1-3-5-8)10-7-16-18(14,15)17-10/h1-5,9-10H,6-7H2/t9-,10+/m0/s1.
What are the key properties of (4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide?
(4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 269.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S)-1-azido-2-phenylethyl]-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 10468285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).