2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate

C21H31NO4SSi — CID 87451557

IUPAC2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(CO[Si](C)(C)C(C)(C)C)nc2)cc1
InChIInChI=1S/C21H31NO4SSi/c1-17-7-11-20(12-8-17)27(23,24)25-14-13-18-9-10-19(22-15-18)16-26-28(5,6)21(2,3)4/h7-12,15H,13-14,16H2,1-6H3
InChIKeyKSVJQEKDGGNRAY-UHFFFAOYSA-N
MW421.64 g/mol
LogP4.86
Rot. Bonds8

About 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate

2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate (PubChem CID 87451557) has the molecular formula C21H31NO4SSi and a molecular weight of 421.64 g/mol. Its IUPAC name is 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate
PubChem CID87451557
Molecular FormulaC21H31NO4SSi
Molecular Weight421.64 g/mol
Exact Mass421.17
IUPAC Name2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(CO[Si](C)(C)C(C)(C)C)nc2)cc1
InChIInChI=1S/C21H31NO4SSi/c1-17-7-11-20(12-8-17)27(23,24)25-14-13-18-9-10-19(22-15-18)16-26-28(5,6)21(2,3)4/h7-12,15H,13-14,16H2,1-6H3
InChIKeyKSVJQEKDGGNRAY-UHFFFAOYSA-N
XLogP4.86
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
tert-butyl-dimethyl-[(4-methylphenyl)methoxy]silane
CID 21304531
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421
[5-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-2-pyridinyl]methanamine
CID 156732410
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate
CID 155606420
N-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-4-methylbenzenesulfonamide
CID 163216298
[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate
CID 140752000
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate
CID 72712609

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate (CID 87451557) is 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccc(CO[Si](C)(C)C(C)(C)C)nc2)cc1.
What is the InChIKey of 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate?
The InChIKey is KSVJQEKDGGNRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4SSi/c1-17-7-11-20(12-8-17)27(23,24)25-14-13-18-9-10-19(22-15-18)16-26-28(5,6)21(2,3)4/h7-12,15H,13-14,16H2,1-6H3.
What are the key properties of 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate?
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 421.64 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87451557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).