3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol

C12H28O4SSi — CID 86678223

IUPAC3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol
SMILESCC(C)(C)[Si](C)(C)OCCCS(=O)(=O)CCCO
InChIInChI=1S/C12H28O4SSi/c1-12(2,3)18(4,5)16-9-7-11-17(14,15)10-6-8-13/h13H,6-11H2,1-5H3
InChIKeyWTHAWBOBYLSMIN-UHFFFAOYSA-N
MW296.51 g/mol
LogP2.20
Rot. Bonds8

About 3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol

3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol (PubChem CID 86678223) has the molecular formula C12H28O4SSi and a molecular weight of 296.51 g/mol. Its IUPAC name is 3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol
PubChem CID86678223
Molecular FormulaC12H28O4SSi
Molecular Weight296.51 g/mol
Exact Mass296.15
IUPAC Name3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol
SMILESCC(C)(C)[Si](C)(C)OCCCS(=O)(=O)CCCO
InChIInChI=1S/C12H28O4SSi/c1-12(2,3)18(4,5)16-9-7-11-17(14,15)10-6-8-13/h13H,6-11H2,1-5H3
InChIKeyWTHAWBOBYLSMIN-UHFFFAOYSA-N
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol?
The IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol (CID 86678223) is 3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol.
What is the SMILES notation for 3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol?
The canonical SMILES for 3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol is CC(C)(C)[Si](C)(C)OCCCS(=O)(=O)CCCO.
What is the InChIKey of 3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol?
The InChIKey is WTHAWBOBYLSMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O4SSi/c1-12(2,3)18(4,5)16-9-7-11-17(14,15)10-6-8-13/h13H,6-11H2,1-5H3.
What are the key properties of 3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol?
3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol has a molecular weight of 296.51 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(dimethyl)silyl]oxypropylsulfonyl]propan-1-ol is sourced from PubChem (CID 86678223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).