6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol

C23H27F3O3P2S — CID 130256860

IUPAC6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol
SMILESFc1cc(OC(F)(F)c2ccc(C3CCC(C4CCC(S)CO4)CO3)cc2)cc(P)c1P
InChIInChI=1S/C23H27F3O3P2S/c24-18-9-16(10-21(30)22(18)31)29-23(25,26)15-4-1-13(2-5-15)19-7-3-14(11-27-19)20-8-6-17(32)12-28-20/h1-2,4-5,9-10,14,17,19-20,32H,3,6-8,11-12,30-31H2
InChIKeyUQWLMLLRMVEDCX-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.90
Rot. Bonds5

About 6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol

6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol (PubChem CID 130256860) has the molecular formula C23H27F3O3P2S and a molecular weight of 502.48 g/mol. Its IUPAC name is 6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol.

Molecular Properties

Compound Name6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol
PubChem CID130256860
Molecular FormulaC23H27F3O3P2S
Molecular Weight502.48 g/mol
Exact Mass502.11
IUPAC Name6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol
SMILESFc1cc(OC(F)(F)c2ccc(C3CCC(C4CCC(S)CO4)CO3)cc2)cc(P)c1P
InChIInChI=1S/C23H27F3O3P2S/c24-18-9-16(10-21(30)22(18)31)29-23(25,26)15-4-1-13(2-5-15)19-7-3-14(11-27-19)20-8-6-17(32)12-28-20/h1-2,4-5,9-10,14,17,19-20,32H,3,6-8,11-12,30-31H2
InChIKeyUQWLMLLRMVEDCX-UHFFFAOYSA-N
XLogP4.90
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol?
The IUPAC name of 6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol (CID 130256860) is 6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol.
What is the SMILES notation for 6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol?
The canonical SMILES for 6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol is Fc1cc(OC(F)(F)c2ccc(C3CCC(C4CCC(S)CO4)CO3)cc2)cc(P)c1P.
What is the InChIKey of 6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol?
The InChIKey is UQWLMLLRMVEDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O3P2S/c24-18-9-16(10-21(30)22(18)31)29-23(25,26)15-4-1-13(2-5-15)19-7-3-14(11-27-19)20-8-6-17(32)12-28-20/h1-2,4-5,9-10,14,17,19-20,32H,3,6-8,11-12,30-31H2.
What are the key properties of 6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol?
6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol has a molecular weight of 502.48 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-[difluoro-[3-fluoro-4,5-bis(phosphanyl)phenoxy]methyl]phenyl]oxan-3-yl]oxane-3-thiol is sourced from PubChem (CID 130256860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).