bis(4-chlorobutan-2-yloxy)-oxophosphanium

C8H16Cl2O3P+ — CID 87664965

IUPACbis(4-chlorobutan-2-yloxy)-oxophosphanium
SMILESCC(CCCl)O[P+](=O)OC(C)CCCl
InChIInChI=1S/C8H16Cl2O3P/c1-7(3-5-9)12-14(11)13-8(2)4-6-10/h7-8H,3-6H2,1-2H3/q+1
InChIKeyMNZFBPQLKBVVQN-UHFFFAOYSA-N
MW262.09 g/mol
LogP3.71
Rot. Bonds8

About bis(4-chlorobutan-2-yloxy)-oxophosphanium

bis(4-chlorobutan-2-yloxy)-oxophosphanium (PubChem CID 87664965) has the molecular formula C8H16Cl2O3P+ and a molecular weight of 262.09 g/mol. Its IUPAC name is bis(4-chlorobutan-2-yloxy)-oxophosphanium.

Molecular Properties

Compound Namebis(4-chlorobutan-2-yloxy)-oxophosphanium
PubChem CID87664965
Molecular FormulaC8H16Cl2O3P+
Molecular Weight262.09 g/mol
Exact Mass261.02
IUPAC Namebis(4-chlorobutan-2-yloxy)-oxophosphanium
SMILESCC(CCCl)O[P+](=O)OC(C)CCCl
InChIInChI=1S/C8H16Cl2O3P/c1-7(3-5-9)12-14(11)13-8(2)4-6-10/h7-8H,3-6H2,1-2H3/q+1
InChIKeyMNZFBPQLKBVVQN-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 53.71
H-Bond Donors ≤ 50
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(2-chloroisopropyl) phosphate
CID 26176
1-Propanol, 3-chloro-, phosphate (3:1)
CID 14034
Phosphoric acid, 2-chloro-1-methylethyl bis(2-chloropropyl) ester
CID 93459
Bis(2-chloro-1-methylethyl) 2-chloropropyl phosphate
CID 22833419
Phosphonic acid, (2-chloro-1-methylethyl)-, bis(2-chloro-1-methylethyl) ester
CID 110959
Bis(2-chloro-1-methylethyl) 3-chloropropyl phosphate
CID 567457
Phosphoric acid, 2-chloro-1-methylethyl bis(3-chloropropyl) ester
CID 567512
Tris(1-chloropropyl) phosphate
CID 21989372
Tris(2-chloroisopropyl) phosphite
CID 54036973
Bis(4-chlorobutoxy)-oxophosphanium
CID 87665419
O,O,O-Tris(2-chloro-1-methylethyl) phosphorothioate
CID 110755
Tris(4-chlorobutyl) phosphate
CID 176453

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorobutan-2-yloxy)-oxophosphanium?
The IUPAC name of bis(4-chlorobutan-2-yloxy)-oxophosphanium (CID 87664965) is bis(4-chlorobutan-2-yloxy)-oxophosphanium.
What is the SMILES notation for bis(4-chlorobutan-2-yloxy)-oxophosphanium?
The canonical SMILES for bis(4-chlorobutan-2-yloxy)-oxophosphanium is CC(CCCl)O[P+](=O)OC(C)CCCl.
What is the InChIKey of bis(4-chlorobutan-2-yloxy)-oxophosphanium?
The InChIKey is MNZFBPQLKBVVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2O3P/c1-7(3-5-9)12-14(11)13-8(2)4-6-10/h7-8H,3-6H2,1-2H3/q+1.
What are the key properties of bis(4-chlorobutan-2-yloxy)-oxophosphanium?
bis(4-chlorobutan-2-yloxy)-oxophosphanium has a molecular weight of 262.09 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorobutan-2-yloxy)-oxophosphanium is sourced from PubChem (CID 87664965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).