[(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate

C21H28O3SSi — CID 10430379

IUPAC[(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]([Si](C)(C)c3ccccc3)C2)cc1
InChIInChI=1S/C21H28O3SSi/c1-17-12-14-19(15-13-17)25(22,23)24-18-8-7-11-21(16-18)26(2,3)20-9-5-4-6-10-20/h4-6,9-10,12-15,18,21H,7-8,11,16H2,1-3H3/t18-,21+/m1/s1
InChIKeyNZWZYZPKHLDAMD-NQIIRXRSSA-N
MW388.61 g/mol
LogP4.63
Rot. Bonds5

About [(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate

[(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate (PubChem CID 10430379) has the molecular formula C21H28O3SSi and a molecular weight of 388.61 g/mol. Its IUPAC name is [(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate
PubChem CID10430379
Molecular FormulaC21H28O3SSi
Molecular Weight388.61 g/mol
Exact Mass388.15
IUPAC Name[(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]([Si](C)(C)c3ccccc3)C2)cc1
InChIInChI=1S/C21H28O3SSi/c1-17-12-14-19(15-13-17)25(22,23)24-18-8-7-11-21(16-18)26(2,3)20-9-5-4-6-10-20/h4-6,9-10,12-15,18,21H,7-8,11,16H2,1-3H3/t18-,21+/m1/s1
InChIKeyNZWZYZPKHLDAMD-NQIIRXRSSA-N
XLogP4.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.61
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate (CID 10430379) is [(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]([Si](C)(C)c3ccccc3)C2)cc1.
What is the InChIKey of [(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is NZWZYZPKHLDAMD-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H28O3SSi/c1-17-12-14-19(15-13-17)25(22,23)24-18-8-7-11-21(16-18)26(2,3)20-9-5-4-6-10-20/h4-6,9-10,12-15,18,21H,7-8,11,16H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of [(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate?
[(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 388.61 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10430379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).