3-phenylselenonylpropyl methanesulfonate

C10H14O5SSe — CID 14699152

IUPAC3-phenylselenonylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCC[Se](=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O5SSe/c1-16(11,12)15-8-5-9-17(13,14)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyASQMYFJCPRVGKB-UHFFFAOYSA-N
MW325.24 g/mol
LogP0.56
Rot. Bonds6

About 3-phenylselenonylpropyl methanesulfonate

3-phenylselenonylpropyl methanesulfonate (PubChem CID 14699152) has the molecular formula C10H14O5SSe and a molecular weight of 325.24 g/mol. Its IUPAC name is 3-phenylselenonylpropyl methanesulfonate.

Molecular Properties

Compound Name3-phenylselenonylpropyl methanesulfonate
PubChem CID14699152
Molecular FormulaC10H14O5SSe
Molecular Weight325.24 g/mol
Exact Mass325.97
IUPAC Name3-phenylselenonylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCC[Se](=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O5SSe/c1-16(11,12)15-8-5-9-17(13,14)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyASQMYFJCPRVGKB-UHFFFAOYSA-N
XLogP0.56
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylselenonylpropyl methanesulfonate?
The IUPAC name of 3-phenylselenonylpropyl methanesulfonate (CID 14699152) is 3-phenylselenonylpropyl methanesulfonate.
What is the SMILES notation for 3-phenylselenonylpropyl methanesulfonate?
The canonical SMILES for 3-phenylselenonylpropyl methanesulfonate is CS(=O)(=O)OCCC[Se](=O)(=O)c1ccccc1.
What is the InChIKey of 3-phenylselenonylpropyl methanesulfonate?
The InChIKey is ASQMYFJCPRVGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5SSe/c1-16(11,12)15-8-5-9-17(13,14)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 3-phenylselenonylpropyl methanesulfonate?
3-phenylselenonylpropyl methanesulfonate has a molecular weight of 325.24 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylselenonylpropyl methanesulfonate is sourced from PubChem (CID 14699152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).