4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene

C11H15ClFO3PS — CID 13079916

IUPAC4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene
SMILESCCCSP(=O)(OCC)Oc1ccc(Cl)cc1F
InChIInChI=1S/C11H15ClFO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyVSBLMUZWDBNPAV-UHFFFAOYSA-N
MW312.73 g/mol
LogP5.15
Rot. Bonds7

About 4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene

4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene (PubChem CID 13079916) has the molecular formula C11H15ClFO3PS and a molecular weight of 312.73 g/mol. Its IUPAC name is 4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene.

Molecular Properties

Compound Name4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene
PubChem CID13079916
Molecular FormulaC11H15ClFO3PS
Molecular Weight312.73 g/mol
Exact Mass312.02
IUPAC Name4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene
SMILESCCCSP(=O)(OCC)Oc1ccc(Cl)cc1F
InChIInChI=1S/C11H15ClFO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyVSBLMUZWDBNPAV-UHFFFAOYSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.73
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene?
The IUPAC name of 4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene (CID 13079916) is 4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene.
What is the SMILES notation for 4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene?
The canonical SMILES for 4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene is CCCSP(=O)(OCC)Oc1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene?
The InChIKey is VSBLMUZWDBNPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene?
4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene has a molecular weight of 312.73 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene is sourced from PubChem (CID 13079916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).