1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene

C15H22ClO3PS — CID 21442689

IUPAC1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene
SMILESC=C(Cl)Cc1ccccc1OP(=O)(OCC)SCC(C)C
InChIInChI=1S/C15H22ClO3PS/c1-5-18-20(17,21-11-12(2)3)19-15-9-7-6-8-14(15)10-13(4)16/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyNTUHMKLXFFAJJE-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.89
Rot. Bonds9

About 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene

1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene (PubChem CID 21442689) has the molecular formula C15H22ClO3PS and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene
PubChem CID21442689
Molecular FormulaC15H22ClO3PS
Molecular Weight348.83 g/mol
Exact Mass348.07
IUPAC Name1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene
SMILESC=C(Cl)Cc1ccccc1OP(=O)(OCC)SCC(C)C
InChIInChI=1S/C15H22ClO3PS/c1-5-18-20(17,21-11-12(2)3)19-15-9-7-6-8-14(15)10-13(4)16/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyNTUHMKLXFFAJJE-UHFFFAOYSA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene?
The IUPAC name of 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene (CID 21442689) is 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene is C=C(Cl)Cc1ccccc1OP(=O)(OCC)SCC(C)C.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene?
The InChIKey is NTUHMKLXFFAJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClO3PS/c1-5-18-20(17,21-11-12(2)3)19-15-9-7-6-8-14(15)10-13(4)16/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene?
1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene has a molecular weight of 348.83 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enyl)-2-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzene is sourced from PubChem (CID 21442689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).