1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C23H28O3S — CID 11165029

IUPAC1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(CS(=O)(=O)C(c1ccccc1)c1ccccc1)C(O)C2
InChIInChI=1S/C23H28O3S/c1-22(2)19-13-14-23(22,20(24)15-19)16-27(25,26)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-21,24H,13-16H2,1-2H3
InChIKeyUMCIUUWTGVTBMP-UHFFFAOYSA-N
MW384.54 g/mol
LogP4.38
Rot. Bonds5

About 1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 11165029) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is 1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID11165029
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(CS(=O)(=O)C(c1ccccc1)c1ccccc1)C(O)C2
InChIInChI=1S/C23H28O3S/c1-22(2)19-13-14-23(22,20(24)15-19)16-27(25,26)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-21,24H,13-16H2,1-2H3
InChIKeyUMCIUUWTGVTBMP-UHFFFAOYSA-N
XLogP4.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 11165029) is 1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)C2CCC1(CS(=O)(=O)C(c1ccccc1)c1ccccc1)C(O)C2.
What is the InChIKey of 1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is UMCIUUWTGVTBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3S/c1-22(2)19-13-14-23(22,20(24)15-19)16-27(25,26)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-21,24H,13-16H2,1-2H3.
What are the key properties of 1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 384.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 11165029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).