[(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane

C28H28F2I2NO2PS — CID 129126363

IUPAC[(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane
SMILESFC(F)C1CN(CCOc2ccc([C@@H]3c4ccc(OSP(I)I)cc4CC[C@@H]3c3ccccc3)cc2)C1
InChIInChI=1S/C28H28F2I2NO2PS/c29-28(30)22-17-33(18-22)14-15-34-23-9-6-20(7-10-23)27-25(19-4-2-1-3-5-19)12-8-21-16-24(11-13-26(21)27)35-37-36(31)32/h1-7,9-11,13,16,22,25,27-28H,8,12,14-15,17-18H2/t25-,27+/m1/s1
InChIKeyWPCGSMJTFILVEF-VPUSJEBWSA-N
MW765.38 g/mol
LogP9.25
Rot. Bonds10

About [(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane

[(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane (PubChem CID 129126363) has the molecular formula C28H28F2I2NO2PS and a molecular weight of 765.38 g/mol. Its IUPAC name is [(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane.

Molecular Properties

Compound Name[(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane
PubChem CID129126363
Molecular FormulaC28H28F2I2NO2PS
Molecular Weight765.38 g/mol
Exact Mass764.96
IUPAC Name[(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane
SMILESFC(F)C1CN(CCOc2ccc([C@@H]3c4ccc(OSP(I)I)cc4CC[C@@H]3c3ccccc3)cc2)C1
InChIInChI=1S/C28H28F2I2NO2PS/c29-28(30)22-17-33(18-22)14-15-34-23-9-6-20(7-10-23)27-25(19-4-2-1-3-5-19)12-8-21-16-24(11-13-26(21)27)35-37-36(31)32/h1-7,9-11,13,16,22,25,27-28H,8,12,14-15,17-18H2/t25-,27+/m1/s1
InChIKeyWPCGSMJTFILVEF-VPUSJEBWSA-N
XLogP9.25
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.38
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane?
The IUPAC name of [(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane (CID 129126363) is [(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane.
What is the SMILES notation for [(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane?
The canonical SMILES for [(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane is FC(F)C1CN(CCOc2ccc([C@@H]3c4ccc(OSP(I)I)cc4CC[C@@H]3c3ccccc3)cc2)C1.
What is the InChIKey of [(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane?
The InChIKey is WPCGSMJTFILVEF-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H28F2I2NO2PS/c29-28(30)22-17-33(18-22)14-15-34-23-9-6-20(7-10-23)27-25(19-4-2-1-3-5-19)12-8-21-16-24(11-13-26(21)27)35-37-36(31)32/h1-7,9-11,13,16,22,25,27-28H,8,12,14-15,17-18H2/t25-,27+/m1/s1.
What are the key properties of [(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane?
[(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane has a molecular weight of 765.38 g/mol, XLogP of 9.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane is sourced from PubChem (CID 129126363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).