[3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate

C18H21NO4SSi — CID 87297713

IUPAC[3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(C#N)O[Si](C)(C)C)c2)cc1
InChIInChI=1S/C18H21NO4SSi/c1-14-8-10-17(11-9-14)24(20,21)22-16-7-5-6-15(12-16)18(13-19)23-25(2,3)4/h5-12,18H,1-4H3
InChIKeyXLHGHGUZICLFGW-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.18
Rot. Bonds6

About [3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate

[3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 87297713) has the molecular formula C18H21NO4SSi and a molecular weight of 375.52 g/mol. Its IUPAC name is [3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID87297713
Molecular FormulaC18H21NO4SSi
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name[3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(C#N)O[Si](C)(C)C)c2)cc1
InChIInChI=1S/C18H21NO4SSi/c1-14-8-10-17(11-9-14)24(20,21)22-16-7-5-6-15(12-16)18(13-19)23-25(2,3)4/h5-12,18H,1-4H3
InChIKeyXLHGHGUZICLFGW-UHFFFAOYSA-N
XLogP4.18
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate
CID 87298443
[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 123336581
2-[cyano(phenyl)methoxy]ethyl 4-methylbenzenesulfonate
CID 87558105
N-[cyano-(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71417579
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid
CID 23034522
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
CID 66553530
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986

Frequently Asked Questions

What is the IUPAC name of [3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate (CID 87297713) is [3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(C(C#N)O[Si](C)(C)C)c2)cc1.
What is the InChIKey of [3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is XLHGHGUZICLFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4SSi/c1-14-8-10-17(11-9-14)24(20,21)22-16-7-5-6-15(12-16)18(13-19)23-25(2,3)4/h5-12,18H,1-4H3.
What are the key properties of [3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate?
[3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 375.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87297713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).