disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate

C9H14Cl2Na2O8P2 — CID 10252021

IUPACdisodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate
SMILESCCCC(=O)OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])OC(=O)CCC.[Na+].[Na+]
InChIInChI=1S/C9H16Cl2O8P2.2Na/c1-3-5-7(12)18-20(14,15)9(10,11)21(16,17)19-8(13)6-4-2;;/h3-6H2,1-2H3,(H,14,15)(H,16,17);;/q;2*+1/p-2
InChIKeyJQISSLMFYJLOTB-UHFFFAOYSA-L
MW429.04 g/mol
LogP-4.12
Rot. Bonds8

About disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate

disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate (PubChem CID 10252021) has the molecular formula C9H14Cl2Na2O8P2 and a molecular weight of 429.04 g/mol. Its IUPAC name is disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate.

Molecular Properties

Compound Namedisodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate
PubChem CID10252021
Molecular FormulaC9H14Cl2Na2O8P2
Molecular Weight429.04 g/mol
Exact Mass427.93
IUPAC Namedisodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate
SMILESCCCC(=O)OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])OC(=O)CCC.[Na+].[Na+]
InChIInChI=1S/C9H16Cl2O8P2.2Na/c1-3-5-7(12)18-20(14,15)9(10,11)21(16,17)19-8(13)6-4-2;;/h3-6H2,1-2H3,(H,14,15)(H,16,17);;/q;2*+1/p-2
InChIKeyJQISSLMFYJLOTB-UHFFFAOYSA-L
XLogP-4.12
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.04
LogP ≤ 5-4.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

di(butanoyloxy)phosphoryl butanoate
CID 23615252
phosphono butanoate
CID 266
pentanoyl phosphate
CID 149253052
phosphono butanoate;phosphoric acid
CID 175184207
butanoyloxy(methyl)phosphinic acid
CID 174651436
diethylphosphoryl butanoate
CID 19107766
[2-hydroxyethyl(methyl)phosphoryl] butanoate
CID 174856691
sodium methyl octadecanoyl phosphate
CID 172713208
sodium;butanoyl butanoate;hydride
CID 173362700
calcium propanoyl phosphate
CID 141372314
sodium [methoxy(oxido)phosphinothioyl] dodecanoate
CID 175136514
chloro butanoate;silver
CID 175006777

Frequently Asked Questions

What is the IUPAC name of disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate?
The IUPAC name of disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate (CID 10252021) is disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate.
What is the SMILES notation for disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate?
The canonical SMILES for disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate is CCCC(=O)OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])OC(=O)CCC.[Na+].[Na+].
What is the InChIKey of disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate?
The InChIKey is JQISSLMFYJLOTB-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H16Cl2O8P2.2Na/c1-3-5-7(12)18-20(14,15)9(10,11)21(16,17)19-8(13)6-4-2;;/h3-6H2,1-2H3,(H,14,15)(H,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate?
disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate has a molecular weight of 429.04 g/mol, XLogP of -4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;butanoyloxy-[[butanoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate is sourced from PubChem (CID 10252021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).