[(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate

C16H22O4S — CID 10380705

IUPAC[(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
SMILESCOC[C@@H]1C[C@@H]2C[C@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C16H22O4S/c1-11-3-5-14(6-4-11)21(17,18)20-16-9-12-7-13(10-19-2)15(16)8-12/h3-6,12-13,15-16H,7-10H2,1-2H3/t12-,13+,15-,16+/m1/s1
InChIKeyYHGPZFDOXLJEMC-CLWVCHIJSA-N
MW310.41 g/mol
LogP2.76
Rot. Bonds5

About [(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate

[(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate (PubChem CID 10380705) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is [(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
PubChem CID10380705
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name[(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
SMILESCOC[C@@H]1C[C@@H]2C[C@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C16H22O4S/c1-11-3-5-14(6-4-11)21(17,18)20-16-9-12-7-13(10-19-2)15(16)8-12/h3-6,12-13,15-16H,7-10H2,1-2H3/t12-,13+,15-,16+/m1/s1
InChIKeyYHGPZFDOXLJEMC-CLWVCHIJSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate (CID 10380705) is [(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate is COC[C@@H]1C[C@@H]2C[C@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of [(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
The InChIKey is YHGPZFDOXLJEMC-CLWVCHIJSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11-3-5-14(6-4-11)21(17,18)20-16-9-12-7-13(10-19-2)15(16)8-12/h3-6,12-13,15-16H,7-10H2,1-2H3/t12-,13+,15-,16+/m1/s1.
What are the key properties of [(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
[(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate has a molecular weight of 310.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6R)-6-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10380705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).