7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol

C9H16O3S — CID 79331786

IUPAC7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol
SMILESCS(=O)(=O)CC1(O)C2CCCCC21
InChIInChI=1S/C9H16O3S/c1-13(11,12)6-9(10)7-4-2-3-5-8(7)9/h7-8,10H,2-6H2,1H3
InChIKeyHVLLILJDJSSEEI-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.58
Rot. Bonds2

About 7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol

7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol (PubChem CID 79331786) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol.

Molecular Properties

Compound Name7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol
PubChem CID79331786
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol
SMILESCS(=O)(=O)CC1(O)C2CCCCC21
InChIInChI=1S/C9H16O3S/c1-13(11,12)6-9(10)7-4-2-3-5-8(7)9/h7-8,10H,2-6H2,1H3
InChIKeyHVLLILJDJSSEEI-UHFFFAOYSA-N
XLogP0.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol?
The IUPAC name of 7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol (CID 79331786) is 7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol.
What is the SMILES notation for 7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol?
The canonical SMILES for 7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol is CS(=O)(=O)CC1(O)C2CCCCC21.
What is the InChIKey of 7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol?
The InChIKey is HVLLILJDJSSEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-13(11,12)6-9(10)7-4-2-3-5-8(7)9/h7-8,10H,2-6H2,1H3.
What are the key properties of 7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol?
7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol has a molecular weight of 204.29 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylsulfonylmethyl)bicyclo[4.1.0]heptan-7-ol is sourced from PubChem (CID 79331786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).