[(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate

C48H42F6O5S — CID 91380242

IUPAC[(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)[C@@H](COS(=O)(=O)c1ccc(C)cc1)O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C48H42F6O5S/c1-33-24-26-43(27-25-33)60(55,56)58-32-44(59-35(3)37-28-41(47(49,50)51)30-42(29-37)48(52,53)54)45(36-16-8-4-9-17-36)34(2)31-57-46(38-18-10-5-11-19-38,39-20-12-6-13-21-39)40-22-14-7-15-23-40/h4-30,35,44-45H,2,31-32H2,1,3H3/t35-,44-,45?/m1/s1
InChIKeyZORMCYURJKHKSJ-KKQIELFISA-N
MW844.91 g/mol
LogP12.23
Rot. Bonds16

About [(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate

[(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate (PubChem CID 91380242) has the molecular formula C48H42F6O5S and a molecular weight of 844.91 g/mol. Its IUPAC name is [(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate
PubChem CID91380242
Molecular FormulaC48H42F6O5S
Molecular Weight844.91 g/mol
Exact Mass844.27
IUPAC Name[(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)[C@@H](COS(=O)(=O)c1ccc(C)cc1)O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C48H42F6O5S/c1-33-24-26-43(27-25-33)60(55,56)58-32-44(59-35(3)37-28-41(47(49,50)51)30-42(29-37)48(52,53)54)45(36-16-8-4-9-17-36)34(2)31-57-46(38-18-10-5-11-19-38,39-20-12-6-13-21-39)40-22-14-7-15-23-40/h4-30,35,44-45H,2,31-32H2,1,3H3/t35-,44-,45?/m1/s1
InChIKeyZORMCYURJKHKSJ-KKQIELFISA-N
XLogP12.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.91
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate (CID 91380242) is [(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate is C=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)[C@@H](COS(=O)(=O)c1ccc(C)cc1)O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is ZORMCYURJKHKSJ-KKQIELFISA-N. The full InChI is InChI=1S/C48H42F6O5S/c1-33-24-26-43(27-25-33)60(55,56)58-32-44(59-35(3)37-28-41(47(49,50)51)30-42(29-37)48(52,53)54)45(36-16-8-4-9-17-36)34(2)31-57-46(38-18-10-5-11-19-38,39-20-12-6-13-21-39)40-22-14-7-15-23-40/h4-30,35,44-45H,2,31-32H2,1,3H3/t35-,44-,45?/m1/s1.
What are the key properties of [(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate?
[(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 844.91 g/mol, XLogP of 12.23, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 91380242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).