3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate

C18H23ClO3SSi — CID 101011870

IUPAC3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[Si](C)(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H23ClO3SSi/c1-15-5-9-17(10-6-15)23(20,21)22-13-4-14-24(2,3)18-11-7-16(19)8-12-18/h5-12H,4,13-14H2,1-3H3
InChIKeyAXRMGRJRKKWSOS-UHFFFAOYSA-N
MW382.99 g/mol
LogP4.36
Rot. Bonds7

About 3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate

3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate (PubChem CID 101011870) has the molecular formula C18H23ClO3SSi and a molecular weight of 382.99 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate
PubChem CID101011870
Molecular FormulaC18H23ClO3SSi
Molecular Weight382.99 g/mol
Exact Mass382.08
IUPAC Name3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[Si](C)(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H23ClO3SSi/c1-15-5-9-17(10-6-15)23(20,21)22-13-4-14-24(2,3)18-11-7-16(19)8-12-18/h5-12H,4,13-14H2,1-3H3
InChIKeyAXRMGRJRKKWSOS-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.99
LogP ≤ 54.36
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

CID 59014857
CID 59014857
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
2-bromoethyl 4-chlorobenzenesulfonate
CID 23272216
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate (CID 101011870) is 3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[Si](C)(C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate?
The InChIKey is AXRMGRJRKKWSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO3SSi/c1-15-5-9-17(10-6-15)23(20,21)22-13-4-14-24(2,3)18-11-7-16(19)8-12-18/h5-12H,4,13-14H2,1-3H3.
What are the key properties of 3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate?
3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate has a molecular weight of 382.99 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 101011870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).