(1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol

C7H16ClO4P — CID 11229986

IUPAC(1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol
SMILESCCOP(=O)(OCC)[C@@H](Cl)[C@@H](C)O
InChIInChI=1S/C7H16ClO4P/c1-4-11-13(10,12-5-2)7(8)6(3)9/h6-7,9H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyZBVBDKZZXUCCFK-RNFRBKRXSA-N
MW230.63 g/mol
LogP2.20
Rot. Bonds6

About (1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol

(1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol (PubChem CID 11229986) has the molecular formula C7H16ClO4P and a molecular weight of 230.63 g/mol. Its IUPAC name is (1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol
PubChem CID11229986
Molecular FormulaC7H16ClO4P
Molecular Weight230.63 g/mol
Exact Mass230.05
IUPAC Name(1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol
SMILESCCOP(=O)(OCC)[C@@H](Cl)[C@@H](C)O
InChIInChI=1S/C7H16ClO4P/c1-4-11-13(10,12-5-2)7(8)6(3)9/h6-7,9H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyZBVBDKZZXUCCFK-RNFRBKRXSA-N
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.63
LogP ≤ 52.20
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol?
The IUPAC name of (1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol (CID 11229986) is (1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol.
What is the SMILES notation for (1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol?
The canonical SMILES for (1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol is CCOP(=O)(OCC)[C@@H](Cl)[C@@H](C)O.
What is the InChIKey of (1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol?
The InChIKey is ZBVBDKZZXUCCFK-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H16ClO4P/c1-4-11-13(10,12-5-2)7(8)6(3)9/h6-7,9H,4-5H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of (1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol?
(1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol has a molecular weight of 230.63 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-chloro-1-diethoxyphosphorylpropan-2-ol is sourced from PubChem (CID 11229986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).