[(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate

C35H42F6O5SSi — CID 90715043

IUPAC[(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)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/C35H42F6O5SSi/c1-23-14-16-30(17-15-23)47(42,43)44-22-31(46-25(3)27-18-28(34(36,37)38)20-29(19-27)35(39,40)41)32(26-12-10-9-11-13-26)24(2)21-45-48(7,8)33(4,5)6/h9-20,25,31-32H,2,21-22H2,1,3-8H3/t25-,31-,32?/m1/s1
InChIKeyJYAKCOQMMZNGQI-QAXYWWEJSA-N
MW716.86 g/mol
LogP10.25
Rot. Bonds13

About [(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate

[(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate (PubChem CID 90715043) has the molecular formula C35H42F6O5SSi and a molecular weight of 716.86 g/mol. Its IUPAC name is [(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate
PubChem CID90715043
Molecular FormulaC35H42F6O5SSi
Molecular Weight716.86 g/mol
Exact Mass716.24
IUPAC Name[(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)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/C35H42F6O5SSi/c1-23-14-16-30(17-15-23)47(42,43)44-22-31(46-25(3)27-18-28(34(36,37)38)20-29(19-27)35(39,40)41)32(26-12-10-9-11-13-26)24(2)21-45-48(7,8)33(4,5)6/h9-20,25,31-32H,2,21-22H2,1,3-8H3/t25-,31-,32?/m1/s1
InChIKeyJYAKCOQMMZNGQI-QAXYWWEJSA-N
XLogP10.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate (CID 90715043) is [(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate is C=C(CO[Si](C)(C)C(C)(C)C)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,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is JYAKCOQMMZNGQI-QAXYWWEJSA-N. The full InChI is InChI=1S/C35H42F6O5SSi/c1-23-14-16-30(17-15-23)47(42,43)44-22-31(46-25(3)27-18-28(34(36,37)38)20-29(19-27)35(39,40)41)32(26-12-10-9-11-13-26)24(2)21-45-48(7,8)33(4,5)6/h9-20,25,31-32H,2,21-22H2,1,3-8H3/t25-,31-,32?/m1/s1.
What are the key properties of [(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate?
[(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 716.86 g/mol, XLogP of 10.25, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpent-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90715043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).