6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate

C22H40O4SSi — CID 54672398

IUPAC6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCO[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C22H40O4SSi/c1-18(2)28(19(3)4,20(5)6)26-17-11-9-8-10-16-25-27(23,24)22-14-12-21(7)13-15-22/h12-15,18-20H,8-11,16-17H2,1-7H3
InChIKeyFMILUARCWZOSIV-UHFFFAOYSA-N
MW428.71 g/mol
LogP6.45
Rot. Bonds13

About 6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate

6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate (PubChem CID 54672398) has the molecular formula C22H40O4SSi and a molecular weight of 428.71 g/mol. Its IUPAC name is 6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate
PubChem CID54672398
Molecular FormulaC22H40O4SSi
Molecular Weight428.71 g/mol
Exact Mass428.24
IUPAC Name6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCO[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C22H40O4SSi/c1-18(2)28(19(3)4,20(5)6)26-17-11-9-8-10-16-25-27(23,24)22-14-12-21(7)13-15-22/h12-15,18-20H,8-11,16-17H2,1-7H3
InChIKeyFMILUARCWZOSIV-UHFFFAOYSA-N
XLogP6.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.71
LogP ≤ 56.45
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

trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
CID 59014857
CID 59014857
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate
CID 132990181
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145

Frequently Asked Questions

What is the IUPAC name of 6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate?
The IUPAC name of 6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate (CID 54672398) is 6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCO[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of 6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate?
The InChIKey is FMILUARCWZOSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4SSi/c1-18(2)28(19(3)4,20(5)6)26-17-11-9-8-10-16-25-27(23,24)22-14-12-21(7)13-15-22/h12-15,18-20H,8-11,16-17H2,1-7H3.
What are the key properties of 6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate?
6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate has a molecular weight of 428.71 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54672398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).