[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate

C17H30O4SSi — CID 11371791

IUPAC[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C17H30O4SSi/c1-14-8-10-16(11-9-14)22(18,19)20-12-15(2)13-21-23(6,7)17(3,4)5/h8-11,15H,12-13H2,1-7H3/t15-/m1/s1
InChIKeyRMSGBSHWVCGDTD-OAHLLOKOSA-N
MW358.58 g/mol
LogP4.36
Rot. Bonds7

About [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate

[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate (PubChem CID 11371791) has the molecular formula C17H30O4SSi and a molecular weight of 358.58 g/mol. Its IUPAC name is [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
PubChem CID11371791
Molecular FormulaC17H30O4SSi
Molecular Weight358.58 g/mol
Exact Mass358.16
IUPAC Name[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C17H30O4SSi/c1-14-8-10-16(11-9-14)22(18,19)20-12-15(2)13-21-23(6,7)17(3,4)5/h8-11,15H,12-13H2,1-7H3/t15-/m1/s1
InChIKeyRMSGBSHWVCGDTD-OAHLLOKOSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 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 [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate (CID 11371791) is [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate?
The InChIKey is RMSGBSHWVCGDTD-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H30O4SSi/c1-14-8-10-16(11-9-14)22(18,19)20-12-15(2)13-21-23(6,7)17(3,4)5/h8-11,15H,12-13H2,1-7H3/t15-/m1/s1.
What are the key properties of [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate?
[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate has a molecular weight of 358.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11371791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).