2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate

C31H42O7SSi — CID 166445552

IUPAC2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate
SMILESCOCOc1cc(OCc2ccccc2)cc(CCOS(=O)(=O)c2ccc(C)cc2)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H42O7SSi/c1-24-13-15-28(16-14-24)39(32,33)37-18-17-26-19-27(35-21-25-11-9-8-10-12-25)20-30(36-23-34-5)29(26)22-38-40(6,7)31(2,3)4/h8-16,19-20H,17-18,21-23H2,1-7H3
InChIKeyIYTUXULJRZHEJY-UHFFFAOYSA-N
MW586.82 g/mol
LogP7.03
Rot. Bonds14

About 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate

2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate (PubChem CID 166445552) has the molecular formula C31H42O7SSi and a molecular weight of 586.82 g/mol. Its IUPAC name is 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate
PubChem CID166445552
Molecular FormulaC31H42O7SSi
Molecular Weight586.82 g/mol
Exact Mass586.24
IUPAC Name2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate
SMILESCOCOc1cc(OCc2ccccc2)cc(CCOS(=O)(=O)c2ccc(C)cc2)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H42O7SSi/c1-24-13-15-28(16-14-24)39(32,33)37-18-17-26-19-27(35-21-25-11-9-8-10-12-25)20-30(36-23-34-5)29(26)22-38-40(6,7)31(2,3)4/h8-16,19-20H,17-18,21-23H2,1-7H3
InChIKeyIYTUXULJRZHEJY-UHFFFAOYSA-N
XLogP7.03
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 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 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate (CID 166445552) is 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate is COCOc1cc(OCc2ccccc2)cc(CCOS(=O)(=O)c2ccc(C)cc2)c1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate?
The InChIKey is IYTUXULJRZHEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O7SSi/c1-24-13-15-28(16-14-24)39(32,33)37-18-17-26-19-27(35-21-25-11-9-8-10-12-25)20-30(36-23-34-5)29(26)22-38-40(6,7)31(2,3)4/h8-16,19-20H,17-18,21-23H2,1-7H3.
What are the key properties of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate?
2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 586.82 g/mol, XLogP of 7.03, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-5-phenylmethoxyphenyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 166445552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).