2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine

C14H23N2O5PS — CID 11002952

IUPAC2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine
SMILESC=CCCCC(P(=O)(OCC)OCC)S(=O)(=O)c1ncccn1
InChIInChI=1S/C14H23N2O5PS/c1-4-7-8-10-13(22(17,20-5-2)21-6-3)23(18,19)14-15-11-9-12-16-14/h4,9,11-13H,1,5-8,10H2,2-3H3
InChIKeyYQKHFYMIIGUOTI-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.20
Rot. Bonds11

About 2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine

2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine (PubChem CID 11002952) has the molecular formula C14H23N2O5PS and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine.

Molecular Properties

Compound Name2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine
PubChem CID11002952
Molecular FormulaC14H23N2O5PS
Molecular Weight362.39 g/mol
Exact Mass362.11
IUPAC Name2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine
SMILESC=CCCCC(P(=O)(OCC)OCC)S(=O)(=O)c1ncccn1
InChIInChI=1S/C14H23N2O5PS/c1-4-7-8-10-13(22(17,20-5-2)21-6-3)23(18,19)14-15-11-9-12-16-14/h4,9,11-13H,1,5-8,10H2,2-3H3
InChIKeyYQKHFYMIIGUOTI-UHFFFAOYSA-N
XLogP3.20
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine?
The IUPAC name of 2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine (CID 11002952) is 2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine.
What is the SMILES notation for 2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine?
The canonical SMILES for 2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine is C=CCCCC(P(=O)(OCC)OCC)S(=O)(=O)c1ncccn1.
What is the InChIKey of 2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine?
The InChIKey is YQKHFYMIIGUOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O5PS/c1-4-7-8-10-13(22(17,20-5-2)21-6-3)23(18,19)14-15-11-9-12-16-14/h4,9,11-13H,1,5-8,10H2,2-3H3.
What are the key properties of 2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine?
2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine has a molecular weight of 362.39 g/mol, XLogP of 3.20, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine is sourced from PubChem (CID 11002952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).