[(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane

C22H29F2OPS — CID 101081241

IUPAC[(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane
SMILESCC(C)[C@@H](SC(C)(C)C)[C@@H](C)OP(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H29F2OPS/c1-15(2)21(27-22(4,5)6)16(3)25-26(19-11-7-17(23)8-12-19)20-13-9-18(24)10-14-20/h7-16,21H,1-6H3/t16-,21-/m1/s1
InChIKeyOXSDJHHXQJOLPW-IIBYNOLFSA-N
MW410.51 g/mol
LogP6.27
Rot. Bonds7

About [(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane

[(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane (PubChem CID 101081241) has the molecular formula C22H29F2OPS and a molecular weight of 410.51 g/mol. Its IUPAC name is [(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane.

Molecular Properties

Compound Name[(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane
PubChem CID101081241
Molecular FormulaC22H29F2OPS
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC Name[(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane
SMILESCC(C)[C@@H](SC(C)(C)C)[C@@H](C)OP(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H29F2OPS/c1-15(2)21(27-22(4,5)6)16(3)25-26(19-11-7-17(23)8-12-19)20-13-9-18(24)10-14-20/h7-16,21H,1-6H3/t16-,21-/m1/s1
InChIKeyOXSDJHHXQJOLPW-IIBYNOLFSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane?
The IUPAC name of [(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane (CID 101081241) is [(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane.
What is the SMILES notation for [(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane?
The canonical SMILES for [(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane is CC(C)[C@@H](SC(C)(C)C)[C@@H](C)OP(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane?
The InChIKey is OXSDJHHXQJOLPW-IIBYNOLFSA-N. The full InChI is InChI=1S/C22H29F2OPS/c1-15(2)21(27-22(4,5)6)16(3)25-26(19-11-7-17(23)8-12-19)20-13-9-18(24)10-14-20/h7-16,21H,1-6H3/t16-,21-/m1/s1.
What are the key properties of [(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane?
[(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane has a molecular weight of 410.51 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-bis(4-fluorophenyl)phosphane is sourced from PubChem (CID 101081241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).