tris[(2R)-1-chloropropan-2-yl] phosphate

C9H18Cl3O4P — CID 91827061

IUPACtris[(2R)-1-chloropropan-2-yl] phosphate
SMILESC[C@H](CCl)OP(=O)(O[C@H](C)CCl)O[C@H](C)CCl
InChIInChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
InChIKeyKVMPUXDNESXNOH-IWSPIJDZSA-N
MW327.57 g/mol
LogP4.03
Rot. Bonds9

About tris[(2R)-1-chloropropan-2-yl] phosphate

tris[(2R)-1-chloropropan-2-yl] phosphate (PubChem CID 91827061) has the molecular formula C9H18Cl3O4P and a molecular weight of 327.57 g/mol. Its IUPAC name is tris[(2R)-1-chloropropan-2-yl] phosphate.

Molecular Properties

Compound Nametris[(2R)-1-chloropropan-2-yl] phosphate
PubChem CID91827061
Molecular FormulaC9H18Cl3O4P
Molecular Weight327.57 g/mol
Exact Mass326.00
IUPAC Nametris[(2R)-1-chloropropan-2-yl] phosphate
SMILESC[C@H](CCl)OP(=O)(O[C@H](C)CCl)O[C@H](C)CCl
InChIInChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
InChIKeyKVMPUXDNESXNOH-IWSPIJDZSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 54.03
H-Bond Donors ≤ 50
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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Related Compounds

1-chloropropan-2-yl bis(3-chloropropyl) phosphate
CID 567512
tributan-2-yl phosphate
CID 11482502
bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate
CID 587029
butan-2-yl dipropan-2-yl phosphate
CID 71379379
bis(1-chloropropan-2-yloxy)phosphorylbenzene
CID 141448339
1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate
CID 169434590
[1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate
CID 169434384
(2R)-1-chloro-2-[(2R)-1-chloropropan-2-yl]oxypropane
CID 6931072
(2R)-1-chloro-2-[di(propan-2-yl)phosphorylmethoxy]propane
CID 141131138
tris(2,3-dichloro-1-iodopropyl) phosphate
CID 89422523
1-chloropropan-2-yl ethaneperoxoate
CID 87996667
2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid
CID 165361288

Frequently Asked Questions

What is the IUPAC name of tris[(2R)-1-chloropropan-2-yl] phosphate?
The IUPAC name of tris[(2R)-1-chloropropan-2-yl] phosphate (CID 91827061) is tris[(2R)-1-chloropropan-2-yl] phosphate.
What is the SMILES notation for tris[(2R)-1-chloropropan-2-yl] phosphate?
The canonical SMILES for tris[(2R)-1-chloropropan-2-yl] phosphate is C[C@H](CCl)OP(=O)(O[C@H](C)CCl)O[C@H](C)CCl.
What is the InChIKey of tris[(2R)-1-chloropropan-2-yl] phosphate?
The InChIKey is KVMPUXDNESXNOH-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m1/s1.
What are the key properties of tris[(2R)-1-chloropropan-2-yl] phosphate?
tris[(2R)-1-chloropropan-2-yl] phosphate has a molecular weight of 327.57 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2R)-1-chloropropan-2-yl] phosphate is sourced from PubChem (CID 91827061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).