(6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate

C16H22O4S — CID 2825179

IUPAC(6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC3CCC2C(O)C3)cc1
InChIInChI=1S/C16H22O4S/c1-11-2-5-14(6-3-11)21(18,19)20-10-13-8-12-4-7-15(13)16(17)9-12/h2-3,5-6,12-13,15-17H,4,7-10H2,1H3
InChIKeyVCJFSTFQGVERGM-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.50
Rot. Bonds4

About (6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate

(6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate (PubChem CID 2825179) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is (6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate
PubChem CID2825179
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name(6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC3CCC2C(O)C3)cc1
InChIInChI=1S/C16H22O4S/c1-11-2-5-14(6-3-11)21(18,19)20-10-13-8-12-4-7-15(13)16(17)9-12/h2-3,5-6,12-13,15-17H,4,7-10H2,1H3
InChIKeyVCJFSTFQGVERGM-UHFFFAOYSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
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 (6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate (CID 2825179) is (6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC3CCC2C(O)C3)cc1.
What is the InChIKey of (6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate?
The InChIKey is VCJFSTFQGVERGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11-2-5-14(6-3-11)21(18,19)20-10-13-8-12-4-7-15(13)16(17)9-12/h2-3,5-6,12-13,15-17H,4,7-10H2,1H3.
What are the key properties of (6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate?
(6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate has a molecular weight of 310.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2825179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).