[(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate

C27H50O4SSi — CID 134863926

IUPAC[(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCC[C@@H](CCOS(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O4SSi/c1-8-9-10-11-12-13-14-15-16-17-25(31-33(6,7)27(3,4)5)22-23-30-32(28,29)26-20-18-24(2)19-21-26/h18-21,25H,8-17,22-23H2,1-7H3/t25-/m0/s1
InChIKeyRSHRIXZWULQYHR-VWLOTQADSA-N
MW498.85 g/mol
LogP8.40
Rot. Bonds17

About [(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate

[(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate (PubChem CID 134863926) has the molecular formula C27H50O4SSi and a molecular weight of 498.85 g/mol. Its IUPAC name is [(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate
PubChem CID134863926
Molecular FormulaC27H50O4SSi
Molecular Weight498.85 g/mol
Exact Mass498.32
IUPAC Name[(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCC[C@@H](CCOS(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O4SSi/c1-8-9-10-11-12-13-14-15-16-17-25(31-33(6,7)27(3,4)5)22-23-30-32(28,29)26-20-18-24(2)19-21-26/h18-21,25H,8-17,22-23H2,1-7H3/t25-/m0/s1
InChIKeyRSHRIXZWULQYHR-VWLOTQADSA-N
XLogP8.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.85
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate (CID 134863926) is [(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate is CCCCCCCCCCC[C@@H](CCOS(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate?
The InChIKey is RSHRIXZWULQYHR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H50O4SSi/c1-8-9-10-11-12-13-14-15-16-17-25(31-33(6,7)27(3,4)5)22-23-30-32(28,29)26-20-18-24(2)19-21-26/h18-21,25H,8-17,22-23H2,1-7H3/t25-/m0/s1.
What are the key properties of [(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate?
[(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate has a molecular weight of 498.85 g/mol, XLogP of 8.40, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[tert-butyl(dimethyl)silyl]oxytetradecyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134863926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).