(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium

C10H20O7PS+ — CID 4712989

IUPAC(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium
SMILESCCOC(=O)CC(S[P+](O)(OC)OC)C(=O)OCC
InChIInChI=1S/C10H20O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8,13H,5-7H2,1-4H3/q+1
InChIKeyAXELDVQVHKCVKJ-UHFFFAOYSA-N
MW315.30 g/mol
LogP1.57
Rot. Bonds9

About (1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium

(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium (PubChem CID 4712989) has the molecular formula C10H20O7PS+ and a molecular weight of 315.30 g/mol. Its IUPAC name is (1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium.

Molecular Properties

Compound Name(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium
PubChem CID4712989
Molecular FormulaC10H20O7PS+
Molecular Weight315.30 g/mol
Exact Mass315.07
IUPAC Name(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium
SMILESCCOC(=O)CC(S[P+](O)(OC)OC)C(=O)OCC
InChIInChI=1S/C10H20O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8,13H,5-7H2,1-4H3/q+1
InChIKeyAXELDVQVHKCVKJ-UHFFFAOYSA-N
XLogP1.57
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (2S)-2-chlorobutanedioate
CID 45116938
CID 119097783
CID 119097783
diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate
CID 70693283
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
diethyl 2-acetylsulfanylpentanedioate
CID 15485387
ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate
CID 24795324
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 2-methoxybutanoate
CID 59767959
ethyl (3R)-3-ethoxy-3-methoxypropanoate
CID 129409053
diethyl 3-hydroxy-2-methylpentanedioate
CID 22022909
ethyl 2-amino-2-hydroxyacetate;hydrochloride
CID 88745536

Frequently Asked Questions

What is the IUPAC name of (1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium?
The IUPAC name of (1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium (CID 4712989) is (1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium.
What is the SMILES notation for (1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium?
The canonical SMILES for (1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium is CCOC(=O)CC(S[P+](O)(OC)OC)C(=O)OCC.
What is the InChIKey of (1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium?
The InChIKey is AXELDVQVHKCVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8,13H,5-7H2,1-4H3/q+1.
What are the key properties of (1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium?
(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium has a molecular weight of 315.30 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium is sourced from PubChem (CID 4712989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).