1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate

C6H13Cl2O4P — CID 169434590

IUPAC1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate
SMILESCC(Cl)COP(=O)(O)OC(C)CCl
InChIInChI=1S/C6H13Cl2O4P/c1-5(8)4-11-13(9,10)12-6(2)3-7/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyOYPRTAZGJOWRPP-UHFFFAOYSA-N
MW251.05 g/mol
LogP2.37
Rot. Bonds6

About 1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate

1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate (PubChem CID 169434590) has the molecular formula C6H13Cl2O4P and a molecular weight of 251.05 g/mol. Its IUPAC name is 1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate.

Molecular Properties

Compound Name1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate
PubChem CID169434590
Molecular FormulaC6H13Cl2O4P
Molecular Weight251.05 g/mol
Exact Mass249.99
IUPAC Name1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate
SMILESCC(Cl)COP(=O)(O)OC(C)CCl
InChIInChI=1S/C6H13Cl2O4P/c1-5(8)4-11-13(9,10)12-6(2)3-7/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyOYPRTAZGJOWRPP-UHFFFAOYSA-N
XLogP2.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris[(2R)-2-chloropropyl] phosphate
CID 91865019
tris[(2R)-1-chloropropan-2-yl] phosphate
CID 91827061
bis(2-bromopropyl) 2-chloropropyl phosphate
CID 71364134
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
1-chloropropan-2-yl bis(3-chloropropyl) phosphate
CID 567512
ethyl 3-methylbutan-2-yl hydrogen phosphate
CID 139213198
bis(2-chloropropyl) propyl phosphate
CID 142724190
1-[2-acetyloxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl acetate
CID 21023155
azane;2,3-dibromopropyl propan-2-yl hydrogen phosphate
CID 173449510
1,2-dichloropropane;titanium
CID 88762967
4-chlorobutan-2-yl dihydrogen phosphate
CID 150088716
1,2-dichloroethyl dihydrogen phosphate;dihydrochloride
CID 172720576

Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate?
The IUPAC name of 1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate (CID 169434590) is 1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate.
What is the SMILES notation for 1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate?
The canonical SMILES for 1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate is CC(Cl)COP(=O)(O)OC(C)CCl.
What is the InChIKey of 1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate?
The InChIKey is OYPRTAZGJOWRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Cl2O4P/c1-5(8)4-11-13(9,10)12-6(2)3-7/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate?
1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate has a molecular weight of 251.05 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate is sourced from PubChem (CID 169434590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).