(1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol

C16H22ClO3P — CID 11862945

IUPAC(1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
SMILESCCO[P@](=O)(C#CC(C)(C)C)[C@](O)(CCl)c1ccccc1
InChIInChI=1S/C16H22ClO3P/c1-5-20-21(19,12-11-15(2,3)4)16(18,13-17)14-9-7-6-8-10-14/h6-10,18H,5,13H2,1-4H3/t16-,21-/m1/s1
InChIKeyIWNCGMNEXLVFHJ-IIBYNOLFSA-N
MW328.78 g/mol
LogP4.39
Rot. Bonds5

About (1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol

(1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol (PubChem CID 11862945) has the molecular formula C16H22ClO3P and a molecular weight of 328.78 g/mol. Its IUPAC name is (1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
PubChem CID11862945
Molecular FormulaC16H22ClO3P
Molecular Weight328.78 g/mol
Exact Mass328.10
IUPAC Name(1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
SMILESCCO[P@](=O)(C#CC(C)(C)C)[C@](O)(CCl)c1ccccc1
InChIInChI=1S/C16H22ClO3P/c1-5-20-21(19,12-11-15(2,3)4)16(18,13-17)14-9-7-6-8-10-14/h6-10,18H,5,13H2,1-4H3/t16-,21-/m1/s1
InChIKeyIWNCGMNEXLVFHJ-IIBYNOLFSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862942
2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 3831650
(1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862925
2-chloro-1-dimethoxyphosphoryl-1-phenylethanol
CID 12886121
1-diethoxyphosphoryl-1-phenyldodecan-1-ol
CID 135062703
2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium
CID 163989684
(1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine
CID 27279104
N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
CID 11862716
(1S)-1-dimethoxyphosphoryl-1-phenylpropan-1-ol
CID 125471750
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
2-chloro-2-diethoxyphosphoryl-2-phenylacetaldehyde
CID 11162104
1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585

Frequently Asked Questions

What is the IUPAC name of (1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol?
The IUPAC name of (1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol (CID 11862945) is (1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol?
The canonical SMILES for (1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol is CCO[P@](=O)(C#CC(C)(C)C)[C@](O)(CCl)c1ccccc1.
What is the InChIKey of (1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol?
The InChIKey is IWNCGMNEXLVFHJ-IIBYNOLFSA-N. The full InChI is InChI=1S/C16H22ClO3P/c1-5-20-21(19,12-11-15(2,3)4)16(18,13-17)14-9-7-6-8-10-14/h6-10,18H,5,13H2,1-4H3/t16-,21-/m1/s1.
What are the key properties of (1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol?
(1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol has a molecular weight of 328.78 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol is sourced from PubChem (CID 11862945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).