(1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one

C14H16O4S — CID 102466204

IUPAC(1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one
SMILESO=C1CC[C@@]2(O)[C@@H](C1)C[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c15-11-6-7-14(16)10(8-11)9-13(14)19(17,18)12-4-2-1-3-5-12/h1-5,10,13,16H,6-9H2/t10-,13-,14+/m0/s1
InChIKeyNMGNWGPHCARKJZ-LEWSCRJBSA-N
MW280.34 g/mol
LogP1.33
Rot. Bonds2

About (1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one

(1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one (PubChem CID 102466204) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is (1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one.

Molecular Properties

Compound Name(1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one
PubChem CID102466204
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name(1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one
SMILESO=C1CC[C@@]2(O)[C@@H](C1)C[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c15-11-6-7-14(16)10(8-11)9-13(14)19(17,18)12-4-2-1-3-5-12/h1-5,10,13,16H,6-9H2/t10-,13-,14+/m0/s1
InChIKeyNMGNWGPHCARKJZ-LEWSCRJBSA-N
XLogP1.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one?
The IUPAC name of (1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one (CID 102466204) is (1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one.
What is the SMILES notation for (1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one?
The canonical SMILES for (1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one is O=C1CC[C@@]2(O)[C@@H](C1)C[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one?
The InChIKey is NMGNWGPHCARKJZ-LEWSCRJBSA-N. The full InChI is InChI=1S/C14H16O4S/c15-11-6-7-14(16)10(8-11)9-13(14)19(17,18)12-4-2-1-3-5-12/h1-5,10,13,16H,6-9H2/t10-,13-,14+/m0/s1.
What are the key properties of (1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one?
(1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one has a molecular weight of 280.34 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-7-(benzenesulfonyl)-6-hydroxybicyclo[4.2.0]octan-3-one is sourced from PubChem (CID 102466204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).