3-methylbutan-2-yl 4-fluorobenzenesulfonate

C11H15FO3S — CID 89440304

IUPAC3-methylbutan-2-yl 4-fluorobenzenesulfonate
SMILESCC(C)C(C)OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H15FO3S/c1-8(2)9(3)15-16(13,14)11-6-4-10(12)5-7-11/h4-9H,1-3H3
InChIKeyLRWJSFBJJWWNOW-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.58
Rot. Bonds4

About 3-methylbutan-2-yl 4-fluorobenzenesulfonate

3-methylbutan-2-yl 4-fluorobenzenesulfonate (PubChem CID 89440304) has the molecular formula C11H15FO3S and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-methylbutan-2-yl 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name3-methylbutan-2-yl 4-fluorobenzenesulfonate
PubChem CID89440304
Molecular FormulaC11H15FO3S
Molecular Weight246.30 g/mol
Exact Mass246.07
IUPAC Name3-methylbutan-2-yl 4-fluorobenzenesulfonate
SMILESCC(C)C(C)OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H15FO3S/c1-8(2)9(3)15-16(13,14)11-6-4-10(12)5-7-11/h4-9H,1-3H3
InChIKeyLRWJSFBJJWWNOW-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 4-fluorobenzenesulfonate?
The IUPAC name of 3-methylbutan-2-yl 4-fluorobenzenesulfonate (CID 89440304) is 3-methylbutan-2-yl 4-fluorobenzenesulfonate.
What is the SMILES notation for 3-methylbutan-2-yl 4-fluorobenzenesulfonate?
The canonical SMILES for 3-methylbutan-2-yl 4-fluorobenzenesulfonate is CC(C)C(C)OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-methylbutan-2-yl 4-fluorobenzenesulfonate?
The InChIKey is LRWJSFBJJWWNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO3S/c1-8(2)9(3)15-16(13,14)11-6-4-10(12)5-7-11/h4-9H,1-3H3.
What are the key properties of 3-methylbutan-2-yl 4-fluorobenzenesulfonate?
3-methylbutan-2-yl 4-fluorobenzenesulfonate has a molecular weight of 246.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 4-fluorobenzenesulfonate is sourced from PubChem (CID 89440304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).