triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane

C24H33F3O6SSi — CID 23089559

IUPACtriethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane
SMILESCCO[Si](CCCCOc1ccc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)cc1)(OCC)OCC
InChIInChI=1S/C24H33F3O6SSi/c1-4-31-35(32-5-2,33-6-3)18-8-7-17-30-22-13-15-23(16-14-22)34(28,29)19-20-9-11-21(12-10-20)24(25,26)27/h9-16H,4-8,17-19H2,1-3H3
InChIKeyZBRDMRVSXDWUNI-UHFFFAOYSA-N
MW534.67 g/mol
LogP5.89
Rot. Bonds15

About triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane

triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane (PubChem CID 23089559) has the molecular formula C24H33F3O6SSi and a molecular weight of 534.67 g/mol. Its IUPAC name is triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane.

Molecular Properties

Compound Nametriethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane
PubChem CID23089559
Molecular FormulaC24H33F3O6SSi
Molecular Weight534.67 g/mol
Exact Mass534.17
IUPAC Nametriethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane
SMILESCCO[Si](CCCCOc1ccc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)cc1)(OCC)OCC
InChIInChI=1S/C24H33F3O6SSi/c1-4-31-35(32-5-2,33-6-3)18-8-7-17-30-22-13-15-23(16-14-22)34(28,29)19-20-9-11-21(12-10-20)24(25,26)27/h9-16H,4-8,17-19H2,1-3H3
InChIKeyZBRDMRVSXDWUNI-UHFFFAOYSA-N
XLogP5.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane?
The IUPAC name of triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane (CID 23089559) is triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane.
What is the SMILES notation for triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane?
The canonical SMILES for triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane is CCO[Si](CCCCOc1ccc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)cc1)(OCC)OCC.
What is the InChIKey of triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane?
The InChIKey is ZBRDMRVSXDWUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3O6SSi/c1-4-31-35(32-5-2,33-6-3)18-8-7-17-30-22-13-15-23(16-14-22)34(28,29)19-20-9-11-21(12-10-20)24(25,26)27/h9-16H,4-8,17-19H2,1-3H3.
What are the key properties of triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane?
triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane has a molecular weight of 534.67 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy-[4-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenoxy]butyl]silane is sourced from PubChem (CID 23089559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).