1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane

C12H14O2S — CID 45097762

IUPAC1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
SMILESCC12CC(S(=O)(=O)c3ccccc3)(C1)C2
InChIInChI=1S/C12H14O2S/c1-11-7-12(8-11,9-11)15(13,14)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyCISFSGDNNLLTOG-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.40
Rot. Bonds2

About 1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane

1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane (PubChem CID 45097762) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
PubChem CID45097762
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
SMILESCC12CC(S(=O)(=O)c3ccccc3)(C1)C2
InChIInChI=1S/C12H14O2S/c1-11-7-12(8-11,9-11)15(13,14)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyCISFSGDNNLLTOG-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol
CID 899860
(1-ethylcyclopropyl)sulfonylbenzene
CID 70894852
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 59868052
3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid
CID 14320196
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
(1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid
CID 14320205
[(1S,2S)-2-(benzenesulfonyl)-2-methylcyclopropyl]-triphenylsilane
CID 11004939
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
(1S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]hept-2-ene
CID 10956368

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane?
The IUPAC name of 1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane (CID 45097762) is 1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane.
What is the SMILES notation for 1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane?
The canonical SMILES for 1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane is CC12CC(S(=O)(=O)c3ccccc3)(C1)C2.
What is the InChIKey of 1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane?
The InChIKey is CISFSGDNNLLTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-11-7-12(8-11,9-11)15(13,14)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane?
1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane has a molecular weight of 222.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane is sourced from PubChem (CID 45097762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).