(1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate

C19H24F3NO3SSi — CID 166438366

IUPAC(1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CC[Si](C)(C)C)(c2ccccn2)C(F)(F)F)cc1
InChIInChI=1S/C19H24F3NO3SSi/c1-15-8-10-16(11-9-15)27(24,25)26-18(19(20,21)22,12-14-28(2,3)4)17-7-5-6-13-23-17/h5-11,13H,12,14H2,1-4H3
InChIKeyBPDCMHGQGPKMJQ-UHFFFAOYSA-N
MW431.55 g/mol
LogP5.28
Rot. Bonds7

About (1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate

(1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate (PubChem CID 166438366) has the molecular formula C19H24F3NO3SSi and a molecular weight of 431.55 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate
PubChem CID166438366
Molecular FormulaC19H24F3NO3SSi
Molecular Weight431.55 g/mol
Exact Mass431.12
IUPAC Name(1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CC[Si](C)(C)C)(c2ccccn2)C(F)(F)F)cc1
InChIInChI=1S/C19H24F3NO3SSi/c1-15-8-10-16(11-9-15)27(24,25)26-18(19(20,21)22,12-14-28(2,3)4)17-7-5-6-13-23-17/h5-11,13H,12,14H2,1-4H3
InChIKeyBPDCMHGQGPKMJQ-UHFFFAOYSA-N
XLogP5.28
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate (CID 166438366) is (1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(CC[Si](C)(C)C)(c2ccccn2)C(F)(F)F)cc1.
What is the InChIKey of (1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is BPDCMHGQGPKMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO3SSi/c1-15-8-10-16(11-9-15)27(24,25)26-18(19(20,21)22,12-14-28(2,3)4)17-7-5-6-13-23-17/h5-11,13H,12,14H2,1-4H3.
What are the key properties of (1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate?
(1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 431.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 166438366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).