4,4-bis(diethoxyphosphoryl)butyl methanesulfonate

C13H30O9P2S — CID 15396705

IUPAC4,4-bis(diethoxyphosphoryl)butyl methanesulfonate
SMILESCCOP(=O)(OCC)C(CCCOS(C)(=O)=O)P(=O)(OCC)OCC
InChIInChI=1S/C13H30O9P2S/c1-6-18-23(14,19-7-2)13(11-10-12-22-25(5,16)17)24(15,20-8-3)21-9-4/h13H,6-12H2,1-5H3
InChIKeyAHBNGUHJNTZQPF-UHFFFAOYSA-N
MW424.39 g/mol
LogP3.60
Rot. Bonds15

About 4,4-bis(diethoxyphosphoryl)butyl methanesulfonate

4,4-bis(diethoxyphosphoryl)butyl methanesulfonate (PubChem CID 15396705) has the molecular formula C13H30O9P2S and a molecular weight of 424.39 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)butyl methanesulfonate.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)butyl methanesulfonate
PubChem CID15396705
Molecular FormulaC13H30O9P2S
Molecular Weight424.39 g/mol
Exact Mass424.11
IUPAC Name4,4-bis(diethoxyphosphoryl)butyl methanesulfonate
SMILESCCOP(=O)(OCC)C(CCCOS(C)(=O)=O)P(=O)(OCC)OCC
InChIInChI=1S/C13H30O9P2S/c1-6-18-23(14,19-7-2)13(11-10-12-22-25(5,16)17)24(15,20-8-3)21-9-4/h13H,6-12H2,1-5H3
InChIKeyAHBNGUHJNTZQPF-UHFFFAOYSA-N
XLogP3.60
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)butyl methanesulfonate?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)butyl methanesulfonate (CID 15396705) is 4,4-bis(diethoxyphosphoryl)butyl methanesulfonate.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)butyl methanesulfonate?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)butyl methanesulfonate is CCOP(=O)(OCC)C(CCCOS(C)(=O)=O)P(=O)(OCC)OCC.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)butyl methanesulfonate?
The InChIKey is AHBNGUHJNTZQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30O9P2S/c1-6-18-23(14,19-7-2)13(11-10-12-22-25(5,16)17)24(15,20-8-3)21-9-4/h13H,6-12H2,1-5H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)butyl methanesulfonate?
4,4-bis(diethoxyphosphoryl)butyl methanesulfonate has a molecular weight of 424.39 g/mol, XLogP of 3.60, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)butyl methanesulfonate is sourced from PubChem (CID 15396705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).