5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid

C20H32O4S2Si2 — CID 10551789

IUPAC5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(C(O[Si](C)(C)C)c2cc(S(=O)O)cs2)c1
InChIInChI=1S/C20H32O4S2Si2/c1-20(2,3)28(7,8)23-16-11-9-10-15(12-16)19(24-27(4,5)6)18-13-17(14-25-18)26(21)22/h9-14,19H,1-8H3,(H,21,22)
InChIKeyNKUSPHFODIETCG-UHFFFAOYSA-N
MW456.78 g/mol
LogP6.65
Rot. Bonds7

About 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid

5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid (PubChem CID 10551789) has the molecular formula C20H32O4S2Si2 and a molecular weight of 456.78 g/mol. Its IUPAC name is 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid.

Molecular Properties

Compound Name5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid
PubChem CID10551789
Molecular FormulaC20H32O4S2Si2
Molecular Weight456.78 g/mol
Exact Mass456.13
IUPAC Name5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(C(O[Si](C)(C)C)c2cc(S(=O)O)cs2)c1
InChIInChI=1S/C20H32O4S2Si2/c1-20(2,3)28(7,8)23-16-11-9-10-15(12-16)19(24-27(4,5)6)18-13-17(14-25-18)26(21)22/h9-14,19H,1-8H3,(H,21,22)
InChIKeyNKUSPHFODIETCG-UHFFFAOYSA-N
XLogP6.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.78
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid?
The IUPAC name of 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid (CID 10551789) is 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid.
What is the SMILES notation for 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid?
The canonical SMILES for 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid is CC(C)(C)[Si](C)(C)Oc1cccc(C(O[Si](C)(C)C)c2cc(S(=O)O)cs2)c1.
What is the InChIKey of 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid?
The InChIKey is NKUSPHFODIETCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4S2Si2/c1-20(2,3)28(7,8)23-16-11-9-10-15(12-16)19(24-27(4,5)6)18-13-17(14-25-18)26(21)22/h9-14,19H,1-8H3,(H,21,22).
What are the key properties of 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid?
5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid has a molecular weight of 456.78 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-trimethylsilyloxymethyl]thiophene-3-sulfinic acid is sourced from PubChem (CID 10551789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).