(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate

C17H24O3S — CID 557116

IUPAC(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3(C)CCC(C3)C2(C)C)cc1
InChIInChI=1S/C17H24O3S/c1-12-5-7-14(8-6-12)21(18,19)20-15-16(2,3)13-9-10-17(15,4)11-13/h5-8,13,15H,9-11H2,1-4H3
InChIKeyKBEYCFRXMFLICC-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.92
Rot. Bonds3

About (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate

(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate (PubChem CID 557116) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
PubChem CID557116
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3(C)CCC(C3)C2(C)C)cc1
InChIInChI=1S/C17H24O3S/c1-12-5-7-14(8-6-12)21(18,19)20-15-16(2,3)13-9-10-17(15,4)11-13/h5-8,13,15H,9-11H2,1-4H3
InChIKeyKBEYCFRXMFLICC-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate with MolForge

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Related Compounds

Cholesteryl tosylate
CID 10907651
(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
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfonate
CID 5337675
3Beta-tosyloxy-5alpha-cholestane
CID 261444
2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfonate
CID 586629
(S)-((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) 4-methylbenzenesulfinate
CID 10613745
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfinate
CID 12232163
4-t-Butylcyclohexyl para-toluenesulfonate
CID 12602932
[(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate
CID 3246441

Frequently Asked Questions

What is the IUPAC name of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate?
The IUPAC name of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate (CID 557116) is (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3(C)CCC(C3)C2(C)C)cc1.
What is the InChIKey of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate?
The InChIKey is KBEYCFRXMFLICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-12-5-7-14(8-6-12)21(18,19)20-15-16(2,3)13-9-10-17(15,4)11-13/h5-8,13,15H,9-11H2,1-4H3.
What are the key properties of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate?
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate has a molecular weight of 308.44 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 557116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).