[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate

C17H24O3S — CID 13213887

IUPAC[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC[C@@H]3C[C@H]2C3(C)C)cc1
InChIInChI=1S/C17H24O3S/c1-12-4-8-15(9-5-12)21(18,19)20-11-13-6-7-14-10-16(13)17(14,2)3/h4-5,8-9,13-14,16H,6-7,10-11H2,1-3H3/t13-,14+,16+/m0/s1
InChIKeyAZEIDOGKGJVTCE-SQWLQELKSA-N
MW308.44 g/mol
LogP3.77
Rot. Bonds4

About [(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate

[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate (PubChem CID 13213887) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is [(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate
PubChem CID13213887
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC[C@@H]3C[C@H]2C3(C)C)cc1
InChIInChI=1S/C17H24O3S/c1-12-4-8-15(9-5-12)21(18,19)20-11-13-6-7-14-10-16(13)17(14,2)3/h4-5,8-9,13-14,16H,6-7,10-11H2,1-3H3/t13-,14+,16+/m0/s1
InChIKeyAZEIDOGKGJVTCE-SQWLQELKSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.77
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 [(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate (CID 13213887) is [(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@@H]3C[C@H]2C3(C)C)cc1.
What is the InChIKey of [(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate?
The InChIKey is AZEIDOGKGJVTCE-SQWLQELKSA-N. The full InChI is InChI=1S/C17H24O3S/c1-12-4-8-15(9-5-12)21(18,19)20-11-13-6-7-14-10-16(13)17(14,2)3/h4-5,8-9,13-14,16H,6-7,10-11H2,1-3H3/t13-,14+,16+/m0/s1.
What are the key properties of [(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate?
[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate has a molecular weight of 308.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13213887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).