[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate

C30H35F3O4SSi — CID 135079113

IUPAC[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate
SMILESC/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C30H35F3O4SSi/c1-24(14-13-16-25-15-11-12-21-28(25)37-38(34,35)30(31,32)33)22-23-36-39(29(2,3)4,26-17-7-5-8-18-26)27-19-9-6-10-20-27/h5-12,15,17-22H,13-14,16,23H2,1-4H3/b24-22-
InChIKeyKVQQHWWFUWTIMO-GYHWCHFESA-N
MW576.75 g/mol
LogP6.76
Rot. Bonds11

About [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate

[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate (PubChem CID 135079113) has the molecular formula C30H35F3O4SSi and a molecular weight of 576.75 g/mol. Its IUPAC name is [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate
PubChem CID135079113
Molecular FormulaC30H35F3O4SSi
Molecular Weight576.75 g/mol
Exact Mass576.20
IUPAC Name[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate
SMILESC/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C30H35F3O4SSi/c1-24(14-13-16-25-15-11-12-21-28(25)37-38(34,35)30(31,32)33)22-23-36-39(29(2,3)4,26-17-7-5-8-18-26)27-19-9-6-10-20-27/h5-12,15,17-22H,13-14,16,23H2,1-4H3/b24-22-
InChIKeyKVQQHWWFUWTIMO-GYHWCHFESA-N
XLogP6.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate (CID 135079113) is [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate is C/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCc1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate?
The InChIKey is KVQQHWWFUWTIMO-GYHWCHFESA-N. The full InChI is InChI=1S/C30H35F3O4SSi/c1-24(14-13-16-25-15-11-12-21-28(25)37-38(34,35)30(31,32)33)22-23-36-39(29(2,3)4,26-17-7-5-8-18-26)27-19-9-6-10-20-27/h5-12,15,17-22H,13-14,16,23H2,1-4H3/b24-22-.
What are the key properties of [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate?
[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate has a molecular weight of 576.75 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135079113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).