4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid

C16H22O3S — CID 139636405

IUPAC4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid
SMILESCC1CCC2CC1(c1ccc(S(=O)(=O)O)cc1)C2(C)C
InChIInChI=1S/C16H22O3S/c1-11-4-5-13-10-16(11,15(13,2)3)12-6-8-14(9-7-12)20(17,18)19/h6-9,11,13H,4-5,10H2,1-3H3,(H,17,18,19)
InChIKeyLBKGLXLDWDDPAR-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.65
Rot. Bonds2

About 4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid

4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid (PubChem CID 139636405) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid
PubChem CID139636405
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid
SMILESCC1CCC2CC1(c1ccc(S(=O)(=O)O)cc1)C2(C)C
InChIInChI=1S/C16H22O3S/c1-11-4-5-13-10-16(11,15(13,2)3)12-6-8-14(9-7-12)20(17,18)19/h6-9,11,13H,4-5,10H2,1-3H3,(H,17,18,19)
InChIKeyLBKGLXLDWDDPAR-UHFFFAOYSA-N
XLogP3.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid?
The IUPAC name of 4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid (CID 139636405) is 4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid?
The canonical SMILES for 4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid is CC1CCC2CC1(c1ccc(S(=O)(=O)O)cc1)C2(C)C.
What is the InChIKey of 4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid?
The InChIKey is LBKGLXLDWDDPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-11-4-5-13-10-16(11,15(13,2)3)12-6-8-14(9-7-12)20(17,18)19/h6-9,11,13H,4-5,10H2,1-3H3,(H,17,18,19).
What are the key properties of 4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid?
4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid has a molecular weight of 294.42 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)benzenesulfonic acid is sourced from PubChem (CID 139636405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).