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

C17H25F2O4PS — CID 11058329

IUPAC[2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)C1CCCCC1S(=O)c1ccccc1
InChIInChI=1S/C17H25F2O4PS/c1-3-22-24(20,23-4-2)17(18,19)15-12-8-9-13-16(15)25(21)14-10-6-5-7-11-14/h5-7,10-11,15-16H,3-4,8-9,12-13H2,1-2H3
InChIKeyRXBCQEPONDEFRU-UHFFFAOYSA-N
MW394.42 g/mol
LogP5.21
Rot. Bonds8

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

[2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene (PubChem CID 11058329) has the molecular formula C17H25F2O4PS and a molecular weight of 394.42 g/mol. Its IUPAC name is [2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene.

Molecular Properties

Compound Name[2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene
PubChem CID11058329
Molecular FormulaC17H25F2O4PS
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name[2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)C1CCCCC1S(=O)c1ccccc1
InChIInChI=1S/C17H25F2O4PS/c1-3-22-24(20,23-4-2)17(18,19)15-12-8-9-13-16(15)25(21)14-10-6-5-7-11-14/h5-7,10-11,15-16H,3-4,8-9,12-13H2,1-2H3
InChIKeyRXBCQEPONDEFRU-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 55.21
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]cyclohexyl]sulfinylbenzene?
The IUPAC name of [2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene (CID 11058329) is [2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene.
What is the SMILES notation for [2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene?
The canonical SMILES for [2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene is CCOP(=O)(OCC)C(F)(F)C1CCCCC1S(=O)c1ccccc1.
What is the InChIKey of [2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene?
The InChIKey is RXBCQEPONDEFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2O4PS/c1-3-22-24(20,23-4-2)17(18,19)15-12-8-9-13-16(15)25(21)14-10-6-5-7-11-14/h5-7,10-11,15-16H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of [2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene?
[2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene has a molecular weight of 394.42 g/mol, XLogP of 5.21, 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]cyclohexyl]sulfinylbenzene is sourced from PubChem (CID 11058329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).