molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide

C24H27I6O4- — CID 160638447

IUPACmolecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide
SMILESI.II.I[I-]I.OC[C@@H](O)c1ccccc1.c1ccc(C2CO2)cc1.c1ccc([C@@H]2CO2)cc1
InChIInChI=1S/C8H10O2.2C8H8O.I3.I2.HI/c9-6-8(10)7-4-2-1-3-5-7;2*1-2-4-7(5-3-1)8-6-9-8;1-3-2;1-2;/h1-5,8-10H,6H2;2*1-5,8H,6H2;;;1H/q;;;-1;;/t2*8-;;;;/m10..../s1
InChIKeyITBXMXCIRBUSRZ-YGRVNYRASA-N
MW1140.90 g/mol
LogP5.39
Rot. Bonds4

About molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide

molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide (PubChem CID 160638447) has the molecular formula C24H27I6O4- and a molecular weight of 1140.90 g/mol. Its IUPAC name is molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide.

Molecular Properties

Compound Namemolecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide
PubChem CID160638447
Molecular FormulaC24H27I6O4-
Molecular Weight1140.90 g/mol
Exact Mass1140.62
IUPAC Namemolecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide
SMILESI.II.I[I-]I.OC[C@@H](O)c1ccccc1.c1ccc(C2CO2)cc1.c1ccc([C@@H]2CO2)cc1
InChIInChI=1S/C8H10O2.2C8H8O.I3.I2.HI/c9-6-8(10)7-4-2-1-3-5-7;2*1-2-4-7(5-3-1)8-6-9-8;1-3-2;1-2;/h1-5,8-10H,6H2;2*1-5,8H,6H2;;;1H/q;;;-1;;/t2*8-;;;;/m10..../s1
InChIKeyITBXMXCIRBUSRZ-YGRVNYRASA-N
XLogP5.39
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.90
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide?
The IUPAC name of molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide (CID 160638447) is molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide.
What is the SMILES notation for molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide?
The canonical SMILES for molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide is I.II.I[I-]I.OC[C@@H](O)c1ccccc1.c1ccc(C2CO2)cc1.c1ccc([C@@H]2CO2)cc1.
What is the InChIKey of molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide?
The InChIKey is ITBXMXCIRBUSRZ-YGRVNYRASA-N. The full InChI is InChI=1S/C8H10O2.2C8H8O.I3.I2.HI/c9-6-8(10)7-4-2-1-3-5-7;2*1-2-4-7(5-3-1)8-6-9-8;1-3-2;1-2;/h1-5,8-10H,6H2;2*1-5,8H,6H2;;;1H/q;;;-1;;/t2*8-;;;;/m10..../s1.
What are the key properties of molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide?
molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide has a molecular weight of 1140.90 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for molecular iodine;(1S)-1-phenylethane-1,2-diol;2-phenyloxirane;(2R)-2-phenyloxirane;triiodide;hydroiodide is sourced from PubChem (CID 160638447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).