(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate

C17H24O4S — CID 22385445

IUPAC(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3CC(C3(C)C)C2(C)O)cc1
InChIInChI=1S/C17H24O4S/c1-11-5-7-13(8-6-11)22(19,20)21-15-10-12-9-14(16(12,2)3)17(15,4)18/h5-8,12,14-15,18H,9-10H2,1-4H3
InChIKeyAWPQDVPUDFAGME-UHFFFAOYSA-N
MW324.44 g/mol
LogP2.89
Rot. Bonds3

About (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate

(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate (PubChem CID 22385445) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate
PubChem CID22385445
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3CC(C3(C)C)C2(C)O)cc1
InChIInChI=1S/C17H24O4S/c1-11-5-7-13(8-6-11)22(19,20)21-15-10-12-9-14(16(12,2)3)17(15,4)18/h5-8,12,14-15,18H,9-10H2,1-4H3
InChIKeyAWPQDVPUDFAGME-UHFFFAOYSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.89
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 (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate (CID 22385445) is (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC3CC(C3(C)C)C2(C)O)cc1.
What is the InChIKey of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate?
The InChIKey is AWPQDVPUDFAGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-11-5-7-13(8-6-11)22(19,20)21-15-10-12-9-14(16(12,2)3)17(15,4)18/h5-8,12,14-15,18H,9-10H2,1-4H3.
What are the key properties of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate?
(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate has a molecular weight of 324.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 22385445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).