(6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate

C14H17FO3S — CID 548756

IUPAC(6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3CC(F)C2C3)cc1
InChIInChI=1S/C14H17FO3S/c1-9-2-4-11(5-3-9)19(16,17)18-14-8-10-6-12(14)13(15)7-10/h2-5,10,12-14H,6-8H2,1H3
InChIKeyBFWVEZWIQRGRNB-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.84
Rot. Bonds3

About (6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate

(6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate (PubChem CID 548756) has the molecular formula C14H17FO3S and a molecular weight of 284.35 g/mol. Its IUPAC name is (6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
PubChem CID548756
Molecular FormulaC14H17FO3S
Molecular Weight284.35 g/mol
Exact Mass284.09
IUPAC Name(6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3CC(F)C2C3)cc1
InChIInChI=1S/C14H17FO3S/c1-9-2-4-11(5-3-9)19(16,17)18-14-8-10-6-12(14)13(15)7-10/h2-5,10,12-14H,6-8H2,1H3
InChIKeyBFWVEZWIQRGRNB-UHFFFAOYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.84
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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Related Compounds

Cyclohexyl p-toluenesulfonate
CID 13722
(1S,2R,5S)-(+)-Menthyl (R)-p-toluenesulfinate
CID 10968417
(1R,2S,5R)-(-)-Menthyl (S)-p-toluenesulfinate
CID 329519
[(1R,2R)-2-fluorocyclohexyl] 4-methylbenzenesulfonate
CID 13278463
(2-Fluorocyclohexyl) 4-methylbenzenesulfonate
CID 13278462
Bicyclo[2.2.1]hept-2-yl 4-methylbenzenesulfonate
CID 289150
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfonate
CID 5337675
4-Methylcyclohexyl 4-methylbenzenesulfonate
CID 241377
2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfonate
CID 586629
(S)-((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) 4-methylbenzenesulfinate
CID 10613745
Cyclohexylmethyl 4-methylbenzenesulfonate
CID 11807699
[(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate
CID 12768474

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate?
The IUPAC name of (6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate (CID 548756) is (6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC3CC(F)C2C3)cc1.
What is the InChIKey of (6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate?
The InChIKey is BFWVEZWIQRGRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S/c1-9-2-4-11(5-3-9)19(16,17)18-14-8-10-6-12(14)13(15)7-10/h2-5,10,12-14H,6-8H2,1H3.
What are the key properties of (6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate?
(6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate has a molecular weight of 284.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 548756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).