1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one

C20H28O4S — CID 58496238

IUPAC1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)CC2C3CCC(C)(C2O)C3(C)C)cc1
InChIInChI=1S/C20H28O4S/c1-13-5-7-15(8-6-13)25(23,24)12-14(21)11-16-17-9-10-20(4,18(16)22)19(17,2)3/h5-8,16-18,22H,9-12H2,1-4H3
InChIKeyJBSIOPUDDJHLMK-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.16
Rot. Bonds5

About 1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one

1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one (PubChem CID 58496238) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one.

Molecular Properties

Compound Name1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one
PubChem CID58496238
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Name1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)CC2C3CCC(C)(C2O)C3(C)C)cc1
InChIInChI=1S/C20H28O4S/c1-13-5-7-15(8-6-13)25(23,24)12-14(21)11-16-17-9-10-20(4,18(16)22)19(17,2)3/h5-8,16-18,22H,9-12H2,1-4H3
InChIKeyJBSIOPUDDJHLMK-UHFFFAOYSA-N
XLogP3.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one?
The IUPAC name of 1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one (CID 58496238) is 1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one.
What is the SMILES notation for 1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one?
The canonical SMILES for 1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one is Cc1ccc(S(=O)(=O)CC(=O)CC2C3CCC(C)(C2O)C3(C)C)cc1.
What is the InChIKey of 1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one?
The InChIKey is JBSIOPUDDJHLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4S/c1-13-5-7-15(8-6-13)25(23,24)12-14(21)11-16-17-9-10-20(4,18(16)22)19(17,2)3/h5-8,16-18,22H,9-12H2,1-4H3.
What are the key properties of 1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one?
1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one has a molecular weight of 364.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-(4-methylphenyl)sulfonylpropan-2-one is sourced from PubChem (CID 58496238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).