2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane

C24H36O2S — CID 23466755

IUPAC2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane
SMILESC=CCCCCCCCCCS(=O)(=O)c1ccccc1C1CC2CCC1C2
InChIInChI=1S/C24H36O2S/c1-2-3-4-5-6-7-8-9-12-17-27(25,26)24-14-11-10-13-22(24)23-19-20-15-16-21(23)18-20/h2,10-11,13-14,20-21,23H,1,3-9,12,15-19H2
InChIKeyGKKUMKVHZUNTHY-UHFFFAOYSA-N
MW388.62 g/mol
LogP6.67
Rot. Bonds12

About 2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane

2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane (PubChem CID 23466755) has the molecular formula C24H36O2S and a molecular weight of 388.62 g/mol. Its IUPAC name is 2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane
PubChem CID23466755
Molecular FormulaC24H36O2S
Molecular Weight388.62 g/mol
Exact Mass388.24
IUPAC Name2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane
SMILESC=CCCCCCCCCCS(=O)(=O)c1ccccc1C1CC2CCC1C2
InChIInChI=1S/C24H36O2S/c1-2-3-4-5-6-7-8-9-12-17-27(25,26)24-14-11-10-13-22(24)23-19-20-15-16-21(23)18-20/h2,10-11,13-14,20-21,23H,1,3-9,12,15-19H2
InChIKeyGKKUMKVHZUNTHY-UHFFFAOYSA-N
XLogP6.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane (CID 23466755) is 2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane is C=CCCCCCCCCCS(=O)(=O)c1ccccc1C1CC2CCC1C2.
What is the InChIKey of 2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane?
The InChIKey is GKKUMKVHZUNTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O2S/c1-2-3-4-5-6-7-8-9-12-17-27(25,26)24-14-11-10-13-22(24)23-19-20-15-16-21(23)18-20/h2,10-11,13-14,20-21,23H,1,3-9,12,15-19H2.
What are the key properties of 2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane?
2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane has a molecular weight of 388.62 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-undec-10-enylsulfonylphenyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 23466755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).