sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid

C8H15Cl2NaO5P+ — CID 23336339

IUPACsodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(Cl)(Cl)C(=O)OC(C)CC.[Na+]
InChIInChI=1S/C8H15Cl2O5P.Na/c1-4-6(3)15-7(11)8(9,10)16(12,13)14-5-2;/h6H,4-5H2,1-3H3,(H,12,13);/q;+1
InChIKeyWFTUHABASFMQKU-UHFFFAOYSA-N
MW316.07 g/mol
LogP-0.31
Rot. Bonds6

About sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid

sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid (PubChem CID 23336339) has the molecular formula C8H15Cl2NaO5P+ and a molecular weight of 316.07 g/mol. Its IUPAC name is sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid.

Molecular Properties

Compound Namesodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid
PubChem CID23336339
Molecular FormulaC8H15Cl2NaO5P+
Molecular Weight316.07 g/mol
Exact Mass314.99
IUPAC Namesodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(Cl)(Cl)C(=O)OC(C)CC.[Na+]
InChIInChI=1S/C8H15Cl2O5P.Na/c1-4-6(3)15-7(11)8(9,10)16(12,13)14-5-2;/h6H,4-5H2,1-3H3,(H,12,13);/q;+1
InChIKeyWFTUHABASFMQKU-UHFFFAOYSA-N
XLogP-0.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.07
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate
CID 88779435
butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate
CID 23336335
propan-2-yl 2,2-dichloro-2-[[di(propan-2-yl)amino]-ethoxyphosphoryl]acetate
CID 23336336
butan-2-yl 2-bromo-2,2-difluoroacetate
CID 87123357
dibutan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989360
butan-2-yloxy(4-diethoxyphosphorylhepta-1,6-diyn-4-yl)phosphinic acid
CID 75530029
butan-2-yloxy(tert-butyl)phosphinic acid
CID 118610091
butan-2-yl 2-butan-2-yloxycarbonyloxy-2-methylpropanoate
CID 166505189
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
6-butan-2-yloxycarbonyl-4,4,6-triethyl-5,5-diphosphonooctanoic acid
CID 88745537
ethoxy(3-ethylpentan-3-yl)phosphinic acid
CID 88819035
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565

Frequently Asked Questions

What is the IUPAC name of sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid?
The IUPAC name of sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid (CID 23336339) is sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid.
What is the SMILES notation for sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid?
The canonical SMILES for sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid is CCOP(=O)(O)C(Cl)(Cl)C(=O)OC(C)CC.[Na+].
What is the InChIKey of sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid?
The InChIKey is WFTUHABASFMQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2O5P.Na/c1-4-6(3)15-7(11)8(9,10)16(12,13)14-5-2;/h6H,4-5H2,1-3H3,(H,12,13);/q;+1.
What are the key properties of sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid?
sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid has a molecular weight of 316.07 g/mol, XLogP of -0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinic acid is sourced from PubChem (CID 23336339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).