3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol

C17H24O3S — CID 15045890

IUPAC3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol
SMILESCc1ccc(S(=O)(=O)[C@@]23CCCC[C@]2(CCCO)C3)cc1
InChIInChI=1S/C17H24O3S/c1-14-5-7-15(8-6-14)21(19,20)17-11-3-2-9-16(17,13-17)10-4-12-18/h5-8,18H,2-4,9-13H2,1H3/t16-,17+/m0/s1
InChIKeyGWHXIPKXIMGLBC-DLBZAZTESA-N
MW308.44 g/mol
LogP3.24
Rot. Bonds5

About 3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol

3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol (PubChem CID 15045890) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol
PubChem CID15045890
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol
SMILESCc1ccc(S(=O)(=O)[C@@]23CCCC[C@]2(CCCO)C3)cc1
InChIInChI=1S/C17H24O3S/c1-14-5-7-15(8-6-14)21(19,20)17-11-3-2-9-16(17,13-17)10-4-12-18/h5-8,18H,2-4,9-13H2,1H3/t16-,17+/m0/s1
InChIKeyGWHXIPKXIMGLBC-DLBZAZTESA-N
XLogP3.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol?
The IUPAC name of 3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol (CID 15045890) is 3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol.
What is the SMILES notation for 3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol?
The canonical SMILES for 3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol is Cc1ccc(S(=O)(=O)[C@@]23CCCC[C@]2(CCCO)C3)cc1.
What is the InChIKey of 3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol?
The InChIKey is GWHXIPKXIMGLBC-DLBZAZTESA-N. The full InChI is InChI=1S/C17H24O3S/c1-14-5-7-15(8-6-14)21(19,20)17-11-3-2-9-16(17,13-17)10-4-12-18/h5-8,18H,2-4,9-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of 3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol?
3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol has a molecular weight of 308.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol is sourced from PubChem (CID 15045890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).