2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate

C17H24O3S — CID 22982229

IUPAC2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)c1ccc(S(=O)(=O)OC2CC3CCC2C3)cc1
InChIInChI=1S/C17H24O3S/c1-3-12(2)14-6-8-16(9-7-14)21(18,19)20-17-11-13-4-5-15(17)10-13/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3
InChIKeyMGDKTARHBAJOPH-UHFFFAOYSA-N
MW308.44 g/mol
LogP4.09
Rot. Bonds5

About 2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate

2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate (PubChem CID 22982229) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate
PubChem CID22982229
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate
SMILESCCC(C)c1ccc(S(=O)(=O)OC2CC3CCC2C3)cc1
InChIInChI=1S/C17H24O3S/c1-3-12(2)14-6-8-16(9-7-14)21(18,19)20-17-11-13-4-5-15(17)10-13/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3
InChIKeyMGDKTARHBAJOPH-UHFFFAOYSA-N
XLogP4.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,5S)-(+)-Menthyl (R)-p-toluenesulfinate
CID 10968417
(1R,2S,5R)-(-)-Menthyl (S)-p-toluenesulfinate
CID 329519
5-Tert-butyl-2-phenylcyclohexyl 4-methylbenzenesulfonate
CID 420294
Bicyclo[2.2.1]hept-2-yl 4-methylbenzenesulfonate
CID 289150
Bicyclo[2.2.1]hept-5-ene-2,3-diylbis(methylene) bis(4-methylbenzenesulfonate)
CID 420983
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfonate
CID 5337675
2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfonate
CID 586629
(S)-((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) 4-methylbenzenesulfinate
CID 10613745
4-t-Butylcyclohexyl para-toluenesulfonate
CID 12602932
[(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate
CID 12768474
[(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate
CID 3246441
1-Tricyclo[3.2.1.02,4]octanylmethyl 4-methylbenzenesulfonate
CID 372433

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate (CID 22982229) is 2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate is CCC(C)c1ccc(S(=O)(=O)OC2CC3CCC2C3)cc1.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate?
The InChIKey is MGDKTARHBAJOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-3-12(2)14-6-8-16(9-7-14)21(18,19)20-17-11-13-4-5-15(17)10-13/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate?
2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate has a molecular weight of 308.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate is sourced from PubChem (CID 22982229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).