1-chloropropan-2-yl bis(3-chloropropyl) phosphate

C9H18Cl3O4P — CID 567512

IUPAC1-chloropropan-2-yl bis(3-chloropropyl) phosphate
SMILESCC(CCl)OP(=O)(OCCCCl)OCCCCl
InChIInChI=1S/C9H18Cl3O4P/c1-9(8-12)16-17(13,14-6-2-4-10)15-7-3-5-11/h9H,2-8H2,1H3
InChIKeyLURCDQJWIBOOGP-UHFFFAOYSA-N
MW327.57 g/mol
LogP4.03
Rot. Bonds11

About 1-chloropropan-2-yl bis(3-chloropropyl) phosphate

1-chloropropan-2-yl bis(3-chloropropyl) phosphate (PubChem CID 567512) has the molecular formula C9H18Cl3O4P and a molecular weight of 327.57 g/mol. Its IUPAC name is 1-chloropropan-2-yl bis(3-chloropropyl) phosphate.

Molecular Properties

Compound Name1-chloropropan-2-yl bis(3-chloropropyl) phosphate
PubChem CID567512
Molecular FormulaC9H18Cl3O4P
Molecular Weight327.57 g/mol
Exact Mass326.00
IUPAC Name1-chloropropan-2-yl bis(3-chloropropyl) phosphate
SMILESCC(CCl)OP(=O)(OCCCCl)OCCCCl
InChIInChI=1S/C9H18Cl3O4P/c1-9(8-12)16-17(13,14-6-2-4-10)15-7-3-5-11/h9H,2-8H2,1H3
InChIKeyLURCDQJWIBOOGP-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate
CID 587029
tris[(2R)-1-chloropropan-2-yl] phosphate
CID 91827061
dibutyl 3-methylbutan-2-yl phosphate
CID 58096999
butyl diheptan-2-yl phosphate
CID 22497679
dibutyl 1-oxopropan-2-yl phosphate
CID 173346791
1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate
CID 169434590
1-chloropropan-2-yl ethaneperoxoate
CID 87996667
dihexyl 2-methylpentan-3-yl phosphate
CID 90947850
1-aminooctadecyl bis(4-methylpentyl) phosphate
CID 90201142
3-chloropropyl hydroxy octadec-1-enyl phosphate
CID 173400912
dichloro 4-dichlorooxyphosphoryloxybutyl phosphate
CID 123805772
tributan-2-yl phosphate
CID 11482502

Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-2-yl bis(3-chloropropyl) phosphate?
The IUPAC name of 1-chloropropan-2-yl bis(3-chloropropyl) phosphate (CID 567512) is 1-chloropropan-2-yl bis(3-chloropropyl) phosphate.
What is the SMILES notation for 1-chloropropan-2-yl bis(3-chloropropyl) phosphate?
The canonical SMILES for 1-chloropropan-2-yl bis(3-chloropropyl) phosphate is CC(CCl)OP(=O)(OCCCCl)OCCCCl.
What is the InChIKey of 1-chloropropan-2-yl bis(3-chloropropyl) phosphate?
The InChIKey is LURCDQJWIBOOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl3O4P/c1-9(8-12)16-17(13,14-6-2-4-10)15-7-3-5-11/h9H,2-8H2,1H3.
What are the key properties of 1-chloropropan-2-yl bis(3-chloropropyl) phosphate?
1-chloropropan-2-yl bis(3-chloropropyl) phosphate has a molecular weight of 327.57 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-yl bis(3-chloropropyl) phosphate is sourced from PubChem (CID 567512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).