sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide

C20H41NaO12P4S — CID 177390146

IUPACsodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide
SMILESCCOP(=O)(OCC)C1=C(P(=O)(OCC)OCC)[C@H](P(=O)(OCC)OCC)[C-](P(=O)(OCC)OCC)S1.[Na+]
InChIInChI=1S/C20H41O12P4S.Na/c1-9-25-33(21,26-10-2)17-18(34(22,27-11-3)28-12-4)20(36(24,31-15-7)32-16-8)37-19(17)35(23,29-13-5)30-14-6;/h17H,9-16H2,1-8H3;/q-1;+1/t17-;/m0./s1
InChIKeyDYGPNJREUVPMKV-LMOVPXPDSA-N
MW652.49 g/mol
LogP4.83
Rot. Bonds20

About sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide

sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide (PubChem CID 177390146) has the molecular formula C20H41NaO12P4S and a molecular weight of 652.49 g/mol. Its IUPAC name is sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide.

Molecular Properties

Compound Namesodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide
PubChem CID177390146
Molecular FormulaC20H41NaO12P4S
Molecular Weight652.49 g/mol
Exact Mass652.12
IUPAC Namesodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide
SMILESCCOP(=O)(OCC)C1=C(P(=O)(OCC)OCC)[C@H](P(=O)(OCC)OCC)[C-](P(=O)(OCC)OCC)S1.[Na+]
InChIInChI=1S/C20H41O12P4S.Na/c1-9-25-33(21,26-10-2)17-18(34(22,27-11-3)28-12-4)20(36(24,31-15-7)32-16-8)37-19(17)35(23,29-13-5)30-14-6;/h17H,9-16H2,1-8H3;/q-1;+1/t17-;/m0./s1
InChIKeyDYGPNJREUVPMKV-LMOVPXPDSA-N
XLogP4.83
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-diethoxyphosphoryl-N-ethylaniline
CID 23415640
(3-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepin-2-yl)-trimethylsilane
CID 10783383
2-diethoxyphosphoryl-3-prop-2-enyl-6,7-dihydro-5H-1,4-dithiepine
CID 10638548
2-diethoxyphosphoryl-3-methylthiophene
CID 53363894
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634
tetrasodium ethyl phosphate
CID 141178132
disodium;ethyl phosphate
CID 11970393
CID 11461408
CID 11461408
(2S,3R)-2-diethoxyphosphoryl-3-methyloxirane
CID 163038717
sodium diethoxyphosphorylmethanol
CID 22274944
4,6-bis(diethoxyphosphoryl)-1-methyl-4H-pyridine-3-carbonitrile
CID 102008496
copper;diethyl hydrogen phosphate
CID 174593393

Frequently Asked Questions

What is the IUPAC name of sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide?
The IUPAC name of sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide (CID 177390146) is sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide.
What is the SMILES notation for sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide?
The canonical SMILES for sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide is CCOP(=O)(OCC)C1=C(P(=O)(OCC)OCC)[C@H](P(=O)(OCC)OCC)[C-](P(=O)(OCC)OCC)S1.[Na+].
What is the InChIKey of sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide?
The InChIKey is DYGPNJREUVPMKV-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H41O12P4S.Na/c1-9-25-33(21,26-10-2)17-18(34(22,27-11-3)28-12-4)20(36(24,31-15-7)32-16-8)37-19(17)35(23,29-13-5)30-14-6;/h17H,9-16H2,1-8H3;/q-1;+1/t17-;/m0./s1.
What are the key properties of sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide?
sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide has a molecular weight of 652.49 g/mol, XLogP of 4.83, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S)-2,3,4,5-tetrakis(diethoxyphosphoryl)-3H-thiophen-2-ide is sourced from PubChem (CID 177390146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).