(1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol

C15H20O3S — CID 10880493

IUPAC(1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol
SMILESC[C@]12CC[C@@]1(S(=O)(=O)c1ccccc1)[C@@](C)(O)CC2
InChIInChI=1S/C15H20O3S/c1-13-8-10-14(2,16)15(13,11-9-13)19(17,18)12-6-4-3-5-7-12/h3-7,16H,8-11H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyJFCLOEZWFYZNKQ-KKUMJFAQSA-N
MW280.39 g/mol
LogP2.54
Rot. Bonds2

About (1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol

(1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol (PubChem CID 10880493) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol
PubChem CID10880493
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol
SMILESC[C@]12CC[C@@]1(S(=O)(=O)c1ccccc1)[C@@](C)(O)CC2
InChIInChI=1S/C15H20O3S/c1-13-8-10-14(2,16)15(13,11-9-13)19(17,18)12-6-4-3-5-7-12/h3-7,16H,8-11H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyJFCLOEZWFYZNKQ-KKUMJFAQSA-N
XLogP2.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol?
The IUPAC name of (1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol (CID 10880493) is (1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol.
What is the SMILES notation for (1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol?
The canonical SMILES for (1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol is C[C@]12CC[C@@]1(S(=O)(=O)c1ccccc1)[C@@](C)(O)CC2.
What is the InChIKey of (1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol?
The InChIKey is JFCLOEZWFYZNKQ-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H20O3S/c1-13-8-10-14(2,16)15(13,11-9-13)19(17,18)12-6-4-3-5-7-12/h3-7,16H,8-11H2,1-2H3/t13-,14-,15-/m0/s1.
What are the key properties of (1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol?
(1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol has a molecular weight of 280.39 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol is sourced from PubChem (CID 10880493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).