3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid

C16H28O4SSi — CID 86602603

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid
SMILESCCCc1c(S(=O)(=O)O)ccc(C)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O4SSi/c1-8-9-13-14(21(17,18)19)11-10-12(2)15(13)20-22(6,7)16(3,4)5/h10-11H,8-9H2,1-7H3,(H,17,18,19)
InChIKeyNAXQYWGAYCJXSS-UHFFFAOYSA-N
MW344.55 g/mol
LogP4.58
Rot. Bonds5

About 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid

3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid (PubChem CID 86602603) has the molecular formula C16H28O4SSi and a molecular weight of 344.55 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid
PubChem CID86602603
Molecular FormulaC16H28O4SSi
Molecular Weight344.55 g/mol
Exact Mass344.15
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid
SMILESCCCc1c(S(=O)(=O)O)ccc(C)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O4SSi/c1-8-9-13-14(21(17,18)19)11-10-12(2)15(13)20-22(6,7)16(3,4)5/h10-11H,8-9H2,1-7H3,(H,17,18,19)
InChIKeyNAXQYWGAYCJXSS-UHFFFAOYSA-N
XLogP4.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid (CID 86602603) is 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid is CCCc1c(S(=O)(=O)O)ccc(C)c1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid?
The InChIKey is NAXQYWGAYCJXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4SSi/c1-8-9-13-14(21(17,18)19)11-10-12(2)15(13)20-22(6,7)16(3,4)5/h10-11H,8-9H2,1-7H3,(H,17,18,19).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid?
3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid has a molecular weight of 344.55 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-propylbenzenesulfonic acid is sourced from PubChem (CID 86602603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).