(4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane

C16H16BrO3P — CID 11824723

IUPAC(4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane
SMILESBr[C@@H]1CCOP(Oc2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C16H16BrO3P/c17-15-11-12-18-21(19-14-9-5-2-6-10-14)20-16(15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+,21?/m1/s1
InChIKeyHINGWAQCLYLOHW-ZQIYAJFXSA-N
MW367.18 g/mol
LogP5.23
Rot. Bonds3

About (4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane

(4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane (PubChem CID 11824723) has the molecular formula C16H16BrO3P and a molecular weight of 367.18 g/mol. Its IUPAC name is (4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane.

Molecular Properties

Compound Name(4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane
PubChem CID11824723
Molecular FormulaC16H16BrO3P
Molecular Weight367.18 g/mol
Exact Mass366.00
IUPAC Name(4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane
SMILESBr[C@@H]1CCOP(Oc2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C16H16BrO3P/c17-15-11-12-18-21(19-14-9-5-2-6-10-14)20-16(15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+,21?/m1/s1
InChIKeyHINGWAQCLYLOHW-ZQIYAJFXSA-N
XLogP5.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.18
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide
CID 10915953
copper(1+);bis(2-phenoxy-1,3,2-benzodioxaphosphole);chloride
CID 173453558
1-bromo-2-phenylcycloheptane
CID 63510810
3-bromo-4-methyl-2-phenyloxane
CID 154134533
(2R,3S)-2-phenyloxan-3-amine
CID 131044940
(2S,3R)-3-(benzenesulfonyl)-2-phenyloxane
CID 102080205
(2S,3R)-3-fluoro-2-phenyloxane
CID 102315049
2-phenoxyoxolane
CID 11030163
(2S)-2-phenoxyoxolane
CID 86339377
(2R)-2-phenoxyoxolane
CID 86339376
4-bromo-5-phenyl-1,3-dioxolane
CID 69060625
(2R)-2-phenoxyoxetane
CID 154469207

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane?
The IUPAC name of (4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane (CID 11824723) is (4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane.
What is the SMILES notation for (4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane?
The canonical SMILES for (4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane is Br[C@@H]1CCOP(Oc2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane?
The InChIKey is HINGWAQCLYLOHW-ZQIYAJFXSA-N. The full InChI is InChI=1S/C16H16BrO3P/c17-15-11-12-18-21(19-14-9-5-2-6-10-14)20-16(15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+,21?/m1/s1.
What are the key properties of (4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane?
(4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane has a molecular weight of 367.18 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane is sourced from PubChem (CID 11824723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).