(2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane

C8H18ClO3P — CID 129405221

IUPAC(2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane
SMILESCC[C@H](C)OP(=O)(Cl)O[C@@H](C)CC
InChIInChI=1S/C8H18ClO3P/c1-5-7(3)11-13(9,10)12-8(4)6-2/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyAATQLTBRQOOBCV-YUMQZZPRSA-N
MW228.66 g/mol
LogP3.96
Rot. Bonds6

About (2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane

(2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane (PubChem CID 129405221) has the molecular formula C8H18ClO3P and a molecular weight of 228.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane.

Molecular Properties

Compound Name(2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane
PubChem CID129405221
Molecular FormulaC8H18ClO3P
Molecular Weight228.66 g/mol
Exact Mass228.07
IUPAC Name(2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane
SMILESCC[C@H](C)OP(=O)(Cl)O[C@@H](C)CC
InChIInChI=1S/C8H18ClO3P/c1-5-7(3)11-13(9,10)12-8(4)6-2/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyAATQLTBRQOOBCV-YUMQZZPRSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro(ethyl)phosphoryl]oxybutane
CID 170850887
tributan-2-yl phosphate
CID 11482502
dipotassium;butan-2-yl phosphate
CID 21353345
butan-2-yl dipropan-2-yl phosphate
CID 71379379
(1S)-1-[[(2S)-butan-2-yl]oxy-[(2R)-butan-2-yl]oxyphosphoryl]-2,2,2-trichloroethanol
CID 51682652
butan-2-yloxy(tert-butyl)phosphinic acid
CID 118610091
acetyl(butan-2-yloxy)phosphinic acid
CID 87198875
2-[butan-2-yloxy-(diethoxyphosphorylamino)phosphoryl]oxybutane
CID 4054615
butan-2-yloxy(cyclopropyl)phosphinic acid
CID 87173163
2-diethylphosphoryloxypropan-1-ol
CID 137435698
propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate
CID 88798644
3-aminopropyl(butan-2-yloxy)phosphinic acid
CID 87168321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane?
The IUPAC name of (2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane (CID 129405221) is (2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane.
What is the SMILES notation for (2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane?
The canonical SMILES for (2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane is CC[C@H](C)OP(=O)(Cl)O[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane?
The InChIKey is AATQLTBRQOOBCV-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H18ClO3P/c1-5-7(3)11-13(9,10)12-8(4)6-2/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane?
(2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane has a molecular weight of 228.66 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane is sourced from PubChem (CID 129405221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).