5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate

C21H38O4SSi — CID 12069734

IUPAC5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCO[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C21H38O4SSi/c1-17(2)27(18(3)4,19(5)6)25-16-10-8-9-15-24-26(22,23)21-13-11-20(7)12-14-21/h11-14,17-19H,8-10,15-16H2,1-7H3
InChIKeyOOWNSGSIZJVBLX-UHFFFAOYSA-N
MW414.68 g/mol
LogP6.06
Rot. Bonds12

About 5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate

5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate (PubChem CID 12069734) has the molecular formula C21H38O4SSi and a molecular weight of 414.68 g/mol. Its IUPAC name is 5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate
PubChem CID12069734
Molecular FormulaC21H38O4SSi
Molecular Weight414.68 g/mol
Exact Mass414.23
IUPAC Name5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCO[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C21H38O4SSi/c1-17(2)27(18(3)4,19(5)6)25-16-10-8-9-15-24-26(22,23)21-13-11-20(7)12-14-21/h11-14,17-19H,8-10,15-16H2,1-7H3
InChIKeyOOWNSGSIZJVBLX-UHFFFAOYSA-N
XLogP6.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butyl-p-toluenesulfonate
CID 13066
2-Pentanol, 2-(4-methylbenzenesulfonate)
CID 99753
Isobutyl p-toluenesulfonate
CID 310590
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Hexyl p-Toluenesulfonate
CID 220448
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
Pentyl toluene-4-sulphonate
CID 78195
(S)-(+)-2-Methylbutyl p-toluenesulfonate
CID 113324
Silanol, trimethyl-, 4-methylbenzenesulfonate
CID 615236
Benzenesulfonic acid, 4-methyl-, hydrolysis products with silicic acid (H4SiO4) tetraethyl ester
CID 91668052
Neopentyl tosylate
CID 283345

Frequently Asked Questions

What is the IUPAC name of 5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate?
The IUPAC name of 5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate (CID 12069734) is 5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCO[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of 5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate?
The InChIKey is OOWNSGSIZJVBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4SSi/c1-17(2)27(18(3)4,19(5)6)25-16-10-8-9-15-24-26(22,23)21-13-11-20(7)12-14-21/h11-14,17-19H,8-10,15-16H2,1-7H3.
What are the key properties of 5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate?
5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate has a molecular weight of 414.68 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12069734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).