6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate

C21H28O3SSi — CID 135050406

IUPAC6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC=C[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C21H28O3SSi/c1-19-13-15-20(16-14-19)25(22,23)24-17-9-4-5-10-18-26(2,3)21-11-7-6-8-12-21/h6-8,10-16,18H,4-5,9,17H2,1-3H3
InChIKeyANQDKPCTWTYPGS-UHFFFAOYSA-N
MW388.61 g/mol
LogP4.58
Rot. Bonds9

About 6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate

6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate (PubChem CID 135050406) has the molecular formula C21H28O3SSi and a molecular weight of 388.61 g/mol. Its IUPAC name is 6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate
PubChem CID135050406
Molecular FormulaC21H28O3SSi
Molecular Weight388.61 g/mol
Exact Mass388.15
IUPAC Name6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC=C[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C21H28O3SSi/c1-19-13-15-20(16-14-19)25(22,23)24-17-9-4-5-10-18-26(2,3)21-11-7-6-8-12-21/h6-8,10-16,18H,4-5,9,17H2,1-3H3
InChIKeyANQDKPCTWTYPGS-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
CID 14189671
[(Z)-octadec-9-enyl] benzenesulfonate
CID 87391110
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
N-[(Z)-4-[dimethyl(phenyl)silyl]but-3-enyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 101488130
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
CID 59014857
CID 59014857
8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate
CID 22675427
10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate
CID 171622808
[(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate
CID 101475236

Frequently Asked Questions

What is the IUPAC name of 6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate?
The IUPAC name of 6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate (CID 135050406) is 6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCC=C[Si](C)(C)c2ccccc2)cc1.
What is the InChIKey of 6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate?
The InChIKey is ANQDKPCTWTYPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3SSi/c1-19-13-15-20(16-14-19)25(22,23)24-17-9-4-5-10-18-26(2,3)21-11-7-6-8-12-21/h6-8,10-16,18H,4-5,9,17H2,1-3H3.
What are the key properties of 6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate?
6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate has a molecular weight of 388.61 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135050406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).