3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate

C15H25O4SSi- — CID 86632451

IUPAC3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C15H26O4SSi/c1-15(2,3)21(4,5)19-14-10-8-13(9-11-14)7-6-12-20(16,17)18/h8-11H,6-7,12H2,1-5H3,(H,16,17,18)/p-1
InChIKeyKQPHFKCOXWAAJO-UHFFFAOYSA-M
MW329.51 g/mol
LogP3.55
Rot. Bonds6

About 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate

3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate (PubChem CID 86632451) has the molecular formula C15H25O4SSi- and a molecular weight of 329.51 g/mol. Its IUPAC name is 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate
PubChem CID86632451
Molecular FormulaC15H25O4SSi-
Molecular Weight329.51 g/mol
Exact Mass329.12
IUPAC Name3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C15H26O4SSi/c1-15(2,3)21(4,5)19-14-10-8-13(9-11-14)7-6-12-20(16,17)18/h8-11H,6-7,12H2,1-5H3,(H,16,17,18)/p-1
InChIKeyKQPHFKCOXWAAJO-UHFFFAOYSA-M
XLogP3.55
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanal
CID 155935075
tert-butyl-dimethyl-[4-(2-triethylsilyloxyethyl)phenoxy]silane
CID 100946322
tert-butyl-[3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propoxy]-diphenylsilane
CID 102246866
3-(4-chlorophenyl)propane-1-sulfonate
CID 23047341
magnesium;tert-butyl-[4-(chloromethyl)phenoxy]-dimethylsilane;hydride
CID 173072447
tert-butyl-[4-[(4-methoxyphenyl)methyl]phenoxy]-dimethylsilane
CID 23553287
N-[(E)-6-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]hexylideneamino]-N-methylmethanamine
CID 134875724
tert-butyl-dimethyl-[4-[3-(oxan-2-yloxy)propyl]phenoxy]silane
CID 11473578
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanesulfonamide
CID 58195079
potassium 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 3488058
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl 3-phenylpropanoate
CID 102575732
tert-butyl-[4-(3-ethyl-3,7-dimethyloctyl)phenoxy]-dimethylsilane
CID 142715301

Frequently Asked Questions

What is the IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate?
The IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate (CID 86632451) is 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate.
What is the SMILES notation for 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate?
The canonical SMILES for 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate is CC(C)(C)[Si](C)(C)Oc1ccc(CCCS(=O)(=O)[O-])cc1.
What is the InChIKey of 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate?
The InChIKey is KQPHFKCOXWAAJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H26O4SSi/c1-15(2,3)21(4,5)19-14-10-8-13(9-11-14)7-6-12-20(16,17)18/h8-11H,6-7,12H2,1-5H3,(H,16,17,18)/p-1.
What are the key properties of 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate?
3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate has a molecular weight of 329.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propane-1-sulfonate is sourced from PubChem (CID 86632451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).