(3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate

C18H24O3S — CID 14335176

IUPAC(3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate
SMILESCC1=CCC2C(C1COS(=O)(=O)c1ccc(C)cc1)C2(C)C
InChIInChI=1S/C18H24O3S/c1-12-5-8-14(9-6-12)22(19,20)21-11-15-13(2)7-10-16-17(15)18(16,3)4/h5-9,15-17H,10-11H2,1-4H3
InChIKeyFCXJPNDNSNTRKE-UHFFFAOYSA-N
MW320.45 g/mol
LogP3.94
Rot. Bonds4

About (3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate

(3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate (PubChem CID 14335176) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is (3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate
PubChem CID14335176
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name(3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate
SMILESCC1=CCC2C(C1COS(=O)(=O)c1ccc(C)cc1)C2(C)C
InChIInChI=1S/C18H24O3S/c1-12-5-8-14(9-6-12)22(19,20)21-11-15-13(2)7-10-16-17(15)18(16,3)4/h5-9,15-17H,10-11H2,1-4H3
InChIKeyFCXJPNDNSNTRKE-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
Phenethyl tosylate
CID 20522
Benzenepropanol, gamma-phenyl-, 1-(4-methylbenzenesulfonate)
CID 22225869
Heptyl p-toluenesulfonate
CID 599295
n-Octyl p-Toluenesulfonate
CID 599296
(1S,2R,5S)-(+)-Menthyl (R)-p-toluenesulfinate
CID 10968417
Tetradecyl 4-methylbenzenesulfonate
CID 266779
(1R,2S,5R)-(-)-Menthyl (S)-p-toluenesulfinate
CID 329519
(1-Fluoro-2,2-diphenylcyclopropyl)methyl 4-methylbenzenesulfonate
CID 261721
5-Tert-butyl-2-phenylcyclohexyl 4-methylbenzenesulfonate
CID 420294

Frequently Asked Questions

What is the IUPAC name of (3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate (CID 14335176) is (3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate is CC1=CCC2C(C1COS(=O)(=O)c1ccc(C)cc1)C2(C)C.
What is the InChIKey of (3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate?
The InChIKey is FCXJPNDNSNTRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-12-5-8-14(9-6-12)22(19,20)21-11-15-13(2)7-10-16-17(15)18(16,3)4/h5-9,15-17H,10-11H2,1-4H3.
What are the key properties of (3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate?
(3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate has a molecular weight of 320.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14335176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).