methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate

C18H19O3PS — CID 101192373

IUPACmethyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate
SMILESCOS(=O)C(=C=C(C)C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19O3PS/c1-15(2)14-18(23(20)21-3)22(19,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,1-3H3
InChIKeyKQBQODGNTBILKA-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.72
Rot. Bonds5

About methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate

methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate (PubChem CID 101192373) has the molecular formula C18H19O3PS and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate.

Molecular Properties

Compound Namemethyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate
PubChem CID101192373
Molecular FormulaC18H19O3PS
Molecular Weight346.39 g/mol
Exact Mass346.08
IUPAC Namemethyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate
SMILESCOS(=O)C(=C=C(C)C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19O3PS/c1-15(2)14-18(23(20)21-3)22(19,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,1-3H3
InChIKeyKQBQODGNTBILKA-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate?
The IUPAC name of methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate (CID 101192373) is methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate.
What is the SMILES notation for methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate?
The canonical SMILES for methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate is COS(=O)C(=C=C(C)C)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate?
The InChIKey is KQBQODGNTBILKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19O3PS/c1-15(2)14-18(23(20)21-3)22(19,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,1-3H3.
What are the key properties of methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate?
methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate has a molecular weight of 346.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-diphenylphosphoryl-3-methylbuta-1,2-diene-1-sulfinate is sourced from PubChem (CID 101192373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).