sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate

C8H14Cl2NaO5P — CID 88779435

IUPACsodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate
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/p-1
InChIKeyWFTUHABASFMQKU-UHFFFAOYSA-M
MW315.07 g/mol
LogP-0.95
Rot. Bonds6

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

sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate (PubChem CID 88779435) has the molecular formula C8H14Cl2NaO5P and a molecular weight of 315.07 g/mol. Its IUPAC name is sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate.

Molecular Properties

Compound Namesodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate
PubChem CID88779435
Molecular FormulaC8H14Cl2NaO5P
Molecular Weight315.07 g/mol
Exact Mass313.99
IUPAC Namesodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate
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/p-1
InChIKeyWFTUHABASFMQKU-UHFFFAOYSA-M
XLogP-0.95
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.07
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-ethoxyphosphinic acid
CID 23336339
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
dipotassium;butan-2-yl phosphate
CID 21353345
dibutan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989360
butan-2-yl 2-bromo-2,2-difluoroacetate
CID 87123357
propan-2-yl 2-chloro-2-di(butan-2-yloxy)phosphorylacetate
CID 88798644
butan-2-yl 2-butan-2-yloxycarbonyloxy-2-methylpropanoate
CID 166505189
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
disodium;ethyl phosphate
CID 11970393
tetrasodium ethyl phosphate
CID 141178132
potassium butan-2-yloxymethanethioate
CID 23694861

Frequently Asked Questions

What is the IUPAC name of sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate?
The IUPAC name of sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate (CID 88779435) is sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate.
What is the SMILES notation for sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate?
The canonical SMILES for sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate 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)-ethoxyphosphinate?
The InChIKey is WFTUHABASFMQKU-UHFFFAOYSA-M. 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/p-1.
What are the key properties of sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate?
sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate has a molecular weight of 315.07 g/mol, XLogP of -0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-butan-2-yloxy-1,1-dichloro-2-oxoethyl)-ethoxyphosphinate is sourced from PubChem (CID 88779435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).