[2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene

C16H23F2O4PS — CID 100915956

IUPAC[2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)C1CCCC1S(=O)c1ccccc1
InChIInChI=1S/C16H23F2O4PS/c1-3-21-23(19,22-4-2)16(17,18)14-11-8-12-15(14)24(20)13-9-6-5-7-10-13/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3
InChIKeyQNOTWBRMURBVQC-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.82
Rot. Bonds8

About [2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene

[2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene (PubChem CID 100915956) has the molecular formula C16H23F2O4PS and a molecular weight of 380.39 g/mol. Its IUPAC name is [2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene.

Molecular Properties

Compound Name[2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene
PubChem CID100915956
Molecular FormulaC16H23F2O4PS
Molecular Weight380.39 g/mol
Exact Mass380.10
IUPAC Name[2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)C1CCCC1S(=O)c1ccccc1
InChIInChI=1S/C16H23F2O4PS/c1-3-21-23(19,22-4-2)16(17,18)14-11-8-12-15(14)24(20)13-9-6-5-7-10-13/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3
InChIKeyQNOTWBRMURBVQC-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.82
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 [2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene?
The IUPAC name of [2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene (CID 100915956) is [2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene.
What is the SMILES notation for [2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene?
The canonical SMILES for [2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene is CCOP(=O)(OCC)C(F)(F)C1CCCC1S(=O)c1ccccc1.
What is the InChIKey of [2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene?
The InChIKey is QNOTWBRMURBVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2O4PS/c1-3-21-23(19,22-4-2)16(17,18)14-11-8-12-15(14)24(20)13-9-6-5-7-10-13/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3.
What are the key properties of [2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene?
[2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene has a molecular weight of 380.39 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene is sourced from PubChem (CID 100915956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).