(1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol

C10H20Cl3O4P — CID 51682652

IUPAC(1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol
SMILESCC[C@@H](C)OP(=O)(O[C@@H](C)CC)[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H20Cl3O4P/c1-5-7(3)16-18(15,17-8(4)6-2)9(14)10(11,12)13/h7-9,14H,5-6H2,1-4H3/t7-,8+,9-,18?/m0/s1
InChIKeyYNPDVDFFTXYYSL-OLSDJUHJSA-N
MW341.60 g/mol
LogP4.50
Rot. Bonds7

About (1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol

(1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol (PubChem CID 51682652) has the molecular formula C10H20Cl3O4P and a molecular weight of 341.60 g/mol. Its IUPAC name is (1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol.

Molecular Properties

Compound Name(1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol
PubChem CID51682652
Molecular FormulaC10H20Cl3O4P
Molecular Weight341.60 g/mol
Exact Mass340.02
IUPAC Name(1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol
SMILESCC[C@@H](C)OP(=O)(O[C@@H](C)CC)[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H20Cl3O4P/c1-5-7(3)16-18(15,17-8(4)6-2)9(14)10(11,12)13/h7-9,14H,5-6H2,1-4H3/t7-,8+,9-,18?/m0/s1
InChIKeyYNPDVDFFTXYYSL-OLSDJUHJSA-N
XLogP4.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.60
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol with MolForge

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Related Compounds

2-[chloro(ethyl)phosphoryl]oxybutane
CID 170850887
(2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane
CID 129405221
tributan-2-yl phosphate
CID 11482502
propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate
CID 88798644
butan-2-yloxy(tert-butyl)phosphinic acid
CID 118610091
butan-2-yl dipropan-2-yl phosphate
CID 71379379
dipotassium;butan-2-yl phosphate
CID 21353345
butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate
CID 23336335
acetyl(butan-2-yloxy)phosphinic acid
CID 87198875
2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane
CID 4054615
2,2,2-trichloro-1-[ethoxy(phenyl)phosphoryl]ethanol
CID 46220815
butan-2-yloxy(cyclopropyl)phosphinic acid
CID 87173163

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol?
The IUPAC name of (1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol (CID 51682652) is (1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol.
What is the SMILES notation for (1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol?
The canonical SMILES for (1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol is CC[C@@H](C)OP(=O)(O[C@@H](C)CC)[C@H](O)C(Cl)(Cl)Cl.
What is the InChIKey of (1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol?
The InChIKey is YNPDVDFFTXYYSL-OLSDJUHJSA-N. The full InChI is InChI=1S/C10H20Cl3O4P/c1-5-7(3)16-18(15,17-8(4)6-2)9(14)10(11,12)13/h7-9,14H,5-6H2,1-4H3/t7-,8+,9-,18?/m0/s1.
What are the key properties of (1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol?
(1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol has a molecular weight of 341.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol is sourced from PubChem (CID 51682652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).