1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene

C14H19F4O3PS2 — CID 13272081

IUPAC1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene
SMILESCCCSP(=O)(OCC)Oc1ccc(SCC(F)(F)C(F)F)cc1
InChIInChI=1S/C14H19F4O3PS2/c1-3-9-24-22(19,20-4-2)21-11-5-7-12(8-6-11)23-10-14(17,18)13(15)16/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeySIVHHTALLMSPPS-UHFFFAOYSA-N
MW406.40 g/mol
LogP6.35
Rot. Bonds11

About 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene

1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene (PubChem CID 13272081) has the molecular formula C14H19F4O3PS2 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene.

Molecular Properties

Compound Name1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene
PubChem CID13272081
Molecular FormulaC14H19F4O3PS2
Molecular Weight406.40 g/mol
Exact Mass406.04
IUPAC Name1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene
SMILESCCCSP(=O)(OCC)Oc1ccc(SCC(F)(F)C(F)F)cc1
InChIInChI=1S/C14H19F4O3PS2/c1-3-9-24-22(19,20-4-2)21-11-5-7-12(8-6-11)23-10-14(17,18)13(15)16/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeySIVHHTALLMSPPS-UHFFFAOYSA-N
XLogP6.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene?
The IUPAC name of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene (CID 13272081) is 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene.
What is the SMILES notation for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene?
The canonical SMILES for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene is CCCSP(=O)(OCC)Oc1ccc(SCC(F)(F)C(F)F)cc1.
What is the InChIKey of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene?
The InChIKey is SIVHHTALLMSPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4O3PS2/c1-3-9-24-22(19,20-4-2)21-11-5-7-12(8-6-11)23-10-14(17,18)13(15)16/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene?
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene has a molecular weight of 406.40 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-(2,2,3,3-tetrafluoropropylsulfanyl)benzene is sourced from PubChem (CID 13272081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).