sodium butoxy(methoxycarbonyl)phosphinate

C6H12NaO5P — CID 23679406

IUPACsodium butoxy(methoxycarbonyl)phosphinate
SMILESCCCCOP(=O)([O-])C(=O)OC.[Na+]
InChIInChI=1S/C6H13O5P.Na/c1-3-4-5-11-12(8,9)6(7)10-2;/h3-5H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyMSFWPPJYESXYPI-UHFFFAOYSA-M
MW218.12 g/mol
LogP-1.87
Rot. Bonds5

About sodium butoxy(methoxycarbonyl)phosphinate

sodium butoxy(methoxycarbonyl)phosphinate (PubChem CID 23679406) has the molecular formula C6H12NaO5P and a molecular weight of 218.12 g/mol. Its IUPAC name is sodium butoxy(methoxycarbonyl)phosphinate.

Molecular Properties

Compound Namesodium butoxy(methoxycarbonyl)phosphinate
PubChem CID23679406
Molecular FormulaC6H12NaO5P
Molecular Weight218.12 g/mol
Exact Mass218.03
IUPAC Namesodium butoxy(methoxycarbonyl)phosphinate
SMILESCCCCOP(=O)([O-])C(=O)OC.[Na+]
InChIInChI=1S/C6H13O5P.Na/c1-3-4-5-11-12(8,9)6(7)10-2;/h3-5H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyMSFWPPJYESXYPI-UHFFFAOYSA-M
XLogP-1.87
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phosphinecarboxylic acid, 1,1-diethoxy-, ethyl ester, 1-oxide
CID 65081
Phosphinecarboxylic acid, 1,1-diethoxy-, methyl ester, 1-oxide
CID 170573
Ethoxy(ethoxycarbonyl)phosphinic acid
CID 511879
Phosphinecarboxylic acid, dihydroxy-, propyl ester, oxide
CID 512085
Phosphinecarboxylic acid, butoxyhydroxy-, methyl ester, oxide
CID 512098
Phosphinecarboxylic acid, dimethoxy-, 1-methylethyl ester, oxide
CID 512107
Phosphinecarboxylic acid, dimethoxy-, butyl ester, oxide
CID 512108
Phosphinecarboxylic acid, dibutoxy-, methyl ester, oxide
CID 512112
Disodium butoxycarbonylphosphonate
CID 13077922
Ethyl sodium (ethoxycarbonyl)phosphonate
CID 23679407
Butoxycarbonylphosphonic acid
CID 13077923
Dimethyl ethoxycarbonylphosphonate
CID 13753784

Frequently Asked Questions

What is the IUPAC name of sodium butoxy(methoxycarbonyl)phosphinate?
The IUPAC name of sodium butoxy(methoxycarbonyl)phosphinate (CID 23679406) is sodium butoxy(methoxycarbonyl)phosphinate.
What is the SMILES notation for sodium butoxy(methoxycarbonyl)phosphinate?
The canonical SMILES for sodium butoxy(methoxycarbonyl)phosphinate is CCCCOP(=O)([O-])C(=O)OC.[Na+].
What is the InChIKey of sodium butoxy(methoxycarbonyl)phosphinate?
The InChIKey is MSFWPPJYESXYPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13O5P.Na/c1-3-4-5-11-12(8,9)6(7)10-2;/h3-5H2,1-2H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium butoxy(methoxycarbonyl)phosphinate?
sodium butoxy(methoxycarbonyl)phosphinate has a molecular weight of 218.12 g/mol, XLogP of -1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium butoxy(methoxycarbonyl)phosphinate is sourced from PubChem (CID 23679406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).